id,b3lyp_description,b3lyp_homo,b3lyp_lumo,b3lyp_gap,b3lyp_scharber_pce,b3lyp_scharber_voc,b3lyp_scharber_jsc,bp86_description,bp86_homo,bp86_lumo,bp86_gap,bp86_scharber_pce,bp86_scharber_voc,bp86_scharber_jsc,m06_description,m06_homo,m06_lumo,m06_gap,m06_scharber_pce,m06_scharber_voc,m06_scharber_jsc,pbe0_description,pbe0_homo,pbe0_lumo,pbe0_gap,pbe0_scharber_pce,pbe0_scharber_voc,pbe0_scharber_jsc
1,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
2,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3,QChem B3LYP/def2-SVP DFT,-0.188,-0.098,0.09,1.50142390907,0.515740286,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.118,0.054,1.02178314503,0.080358134,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.078,0.149,0.000804710981759,1.5769842815,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
5,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
6,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
7,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
8,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
9,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
10,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702
11,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
12,QChem B3LYP/def2-SVP DFT,-0.187,-0.098,0.089,1.48849655754,0.4885289015,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
13,QChem B3LYP/def2-SVP DFT,-0.186,-0.098,0.088,1.47739844458,0.461317517,49.2884633879,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
14,QChem B3LYP/def2-SVP DFT,-0.187,-0.098,0.089,1.48849655754,0.4885289015,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
15,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
16,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
17,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.077,0.151,8.87303812464e-05,1.604195666,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
18,QChem B3LYP/def2-SVP DFT,-0.186,-0.098,0.088,1.47739844458,0.461317517,49.2884633879,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
19,QChem B3LYP/def2-SVP DFT,-0.205,-0.111,0.094,2.290478114,0.9783338225,36.0318586839,QChem BP86/def2-SVP DFT,-0.186,-0.132,0.054,5.86582141614,0.461317517,195.693534923,QChem M06-2X/def2-SVP DFT,-0.247,-0.087,0.16,7.48759115864e-17,2.1212119715,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.214,-0.11,0.104,1.50625841748,1.223236283,18.951200208
20,QChem B3LYP/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
21,QChem B3LYP/def2-SVP DFT,-0.202,-0.114,0.088,2.87173724695,0.896699669,49.2884633879,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
22,QChem B3LYP/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
23,QChem B3LYP/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
24,QChem B3LYP/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
25,QChem B3LYP/def2-SVP DFT,-0.204,-0.111,0.093,2.3418358545,0.951122438,37.8937522075,QChem BP86/def2-SVP DFT,-0.185,-0.132,0.053,5.7151885769,0.4341061325,202.619962665,QChem M06-2X/def2-SVP DFT,-0.247,-0.087,0.16,7.48759115864e-17,2.1212119715,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.213,-0.11,0.103,1.57010364655,1.1960248985,20.2039222554
26,QChem B3LYP/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.245,-0.09,0.155,6.28432264741e-08,2.0667892025,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.212,-0.113,0.099,2.02379231953,1.168813514,26.6482262065
27,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.115,0.084,3.1721697089,0.8150655155,59.8978842035
28,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.094,0.135,0.146566468274,1.6314070505,1.38267425144,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
29,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
30,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
31,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
32,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
33,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.094,0.135,0.146566468274,1.6314070505,1.38267425144,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
34,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
35,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
36,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
37,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
38,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
39,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.115,0.084,3.1721697089,0.8150655155,59.8978842035
40,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
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81,QChem B3LYP/def2-SVP DFT,-0.193,-0.099,0.094,1.52598960242,0.6517972085,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.121,0.054,2.05979134598,0.1619922875,195.693534923,QChem M06-2X/def2-SVP DFT,-0.235,-0.074,0.161,3.63770048015e-19,1.7946753575,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
82,QChem B3LYP/def2-SVP DFT,-0.193,-0.099,0.094,1.52598960242,0.6517972085,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.121,0.054,2.05979134598,0.1619922875,195.693534923,QChem M06-2X/def2-SVP DFT,-0.235,-0.074,0.161,3.63770048015e-19,1.7946753575,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
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84,QChem B3LYP/def2-SVP DFT,-0.193,-0.099,0.094,1.52598960242,0.6517972085,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.121,0.054,2.05979134598,0.1619922875,195.693534923,QChem M06-2X/def2-SVP DFT,-0.235,-0.074,0.161,3.63770048015e-19,1.7946753575,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
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89,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
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93,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
94,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
95,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.082,0.142,0.0282705596678,1.495350128,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
96,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.081,0.145,0.0101034808224,1.549772897,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
97,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
98,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.226,-0.068,0.158,1.2386025395200001e-12,1.549772897,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208
99,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.226,-0.068,0.158,1.2386025395200001e-12,1.549772897,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
100,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
101,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
102,QChem B3LYP/def2-SVP DFT,-0.183,-0.093,0.09,1.10533478828,0.3796833635,44.8043166441,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
103,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
104,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
105,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
106,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.226,-0.068,0.158,1.2386025395200001e-12,1.549772897,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
107,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.226,-0.068,0.158,1.2386025395200001e-12,1.549772897,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
108,QChem B3LYP/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.111,0.056,-0.66420398136,-0.0556987885,183.528414492,QChem M06-2X/def2-SVP DFT,-0.223,-0.067,0.156,4.73519425569e-09,1.4681387435,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536
109,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
110,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
111,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
112,QChem B3LYP/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.067,0.157,1.16694508276e-10,1.495350128,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
113,QChem B3LYP/def2-SVP DFT,-0.195,-0.119,0.076,3.92226190005,0.7062199775,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.119,0.084,3.59578782551,0.9239110535,59.8978842035
114,QChem B3LYP/def2-SVP DFT,-0.194,-0.119,0.075,3.93593372611,0.679008593,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
115,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.137,0.041,4.52707867159,0.243626441,285.983652168,QChem M06-2X/def2-SVP DFT,-0.233,-0.097,0.136,0.136230938726,1.7402525885,1.20478915075,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
116,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.136,0.042,4.40321782417,0.243626441,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
117,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.136,0.042,4.40321782417,0.243626441,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.097,0.136,0.136230938726,1.7402525885,1.20478915075,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
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119,QChem B3LYP/def2-SVP DFT,-0.194,-0.119,0.075,3.93593372611,0.679008593,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
120,QChem B3LYP/def2-SVP DFT,-0.194,-0.119,0.075,3.93593372611,0.679008593,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
121,QChem B3LYP/def2-SVP DFT,-0.194,-0.119,0.075,3.93593372611,0.679008593,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
122,QChem B3LYP/def2-SVP DFT,-0.194,-0.119,0.075,3.93593372611,0.679008593,89.2113463989,QChem BP86/def2-SVP DFT,-0.178,-0.137,0.041,4.52707867159,0.243626441,285.983652168,QChem M06-2X/def2-SVP DFT,-0.233,-0.098,0.135,0.15634520871,1.7402525885,1.38267425144,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
123,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.136,0.042,4.40321782417,0.243626441,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.097,0.136,0.136230938726,1.7402525885,1.20478915075,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
124,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
125,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.093,0.134,0.163206374094,1.5769842815,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
126,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.093,0.134,0.163206374094,1.5769842815,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
127,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.09,0.136,0.121319754366,1.549772897,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.111,0.085,2.73195903801,0.733431362,57.3274063941
128,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
129,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
130,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
131,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
132,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
133,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
134,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
135,QChem B3LYP/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.104,0.101,1.48358361766,0.9783338225,23.3384789536
136,QChem B3LYP/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
137,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
138,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
139,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
140,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
141,QChem B3LYP/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.104,0.101,1.48358361766,0.9783338225,23.3384789536
142,QChem B3LYP/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
143,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
144,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
145,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
146,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
147,QChem B3LYP/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045
148,QChem B3LYP/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.085,0.15,0.00034537252143,1.7946753575,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.204,-0.108,0.096,1.97825234052,0.951122438,32.0105287702
149,QChem B3LYP/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.087,0.148,0.00197483116845,1.7946753575,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
150,QChem B3LYP/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.204,-0.108,0.096,1.97825234052,0.951122438,32.0105287702
151,QChem B3LYP/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.087,0.148,0.00197483116845,1.7946753575,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
152,QChem B3LYP/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
153,QChem B3LYP/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.087,0.148,0.00197483116845,1.7946753575,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
154,QChem B3LYP/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.203,-0.109,0.094,2.16306336207,0.9239110535,36.0318586839
155,QChem B3LYP/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
156,QChem B3LYP/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.204,-0.108,0.096,1.97825234052,0.951122438,32.0105287702
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158,QChem B3LYP/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.235,-0.086,0.149,0.000915795411416,1.7946753575,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.204,-0.109,0.095,2.10153100505,0.951122438,34.0053274909
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164,QChem B3LYP/def2-SVP DFT,-0.18,-0.093,0.087,1.00222344847,0.29804921,51.7516465031,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.069,0.151,7.66895731474e-05,1.38650459,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897
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179,QChem B3LYP/def2-SVP DFT,-0.176,-0.108,0.068,1.46466955844,0.189203672,119.140023584,QChem BP86/def2-SVP DFT,-0.163,-0.126,0.037,-3.32578533175,-0.1645443265,311.070543761,QChem M06-2X/def2-SVP DFT,-0.215,-0.086,0.129,0.223955630187,1.2504476675,2.75641148873,QChem PBE0/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649
180,QChem B3LYP/def2-SVP DFT,-0.177,-0.108,0.069,1.60611798209,0.2164150565,114.218791119,QChem BP86/def2-SVP DFT,-0.163,-0.126,0.037,-3.32578533175,-0.1645443265,311.070543761,QChem M06-2X/def2-SVP DFT,-0.216,-0.086,0.13,0.204473729394,1.277659052,2.46303242457,QChem PBE0/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914
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214,QChem B3LYP/def2-SVP DFT,-0.184,-0.095,0.089,1.23976581492,0.406894748,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.116,0.052,-0.388730555334,-0.028487404,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
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219,QChem B3LYP/def2-SVP DFT,-0.185,-0.096,0.089,1.32267606246,0.4341061325,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.118,0.05,-0.413337432951,-0.028487404,223.305515752,QChem M06-2X/def2-SVP DFT,-0.226,-0.073,0.153,4.72017633173e-06,1.549772897,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
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221,QChem B3LYP/def2-SVP DFT,-0.185,-0.096,0.089,1.32267606246,0.4341061325,46.8926914285,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.226,-0.073,0.153,4.72017633173e-06,1.549772897,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.194,-0.095,0.099,1.17569856863,0.679008593,26.6482262065
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279,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.223,-0.071,0.152,2.21757657161e-05,1.4681387435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529
280,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.224,-0.071,0.153,4.55441974466e-06,1.495350128,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529
281,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.224,-0.071,0.153,4.55441974466e-06,1.495350128,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.192,-0.093,0.099,1.08146592964,0.624585824,26.6482262065
282,QChem B3LYP/def2-SVP DFT,-0.183,-0.093,0.09,1.10533478828,0.3796833635,44.8043166441,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.071,0.152,2.21757657161e-05,1.4681387435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.192,-0.093,0.099,1.08146592964,0.624585824,26.6482262065
283,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.223,-0.071,0.152,2.21757657161e-05,1.4681387435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529
284,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.223,-0.071,0.152,2.21757657161e-05,1.4681387435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529
285,QChem B3LYP/def2-SVP DFT,-0.183,-0.094,0.089,1.15685556737,0.3796833635,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.114,0.054,-0.362227789572,-0.028487404,195.693534923,QChem M06-2X/def2-SVP DFT,-0.223,-0.071,0.152,2.21757657161e-05,1.4681387435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529
286,QChem B3LYP/def2-SVP DFT,-0.177,-0.086,0.091,0.595703737646,0.2164150565,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.217,-0.062,0.155,3.96761644879e-08,1.3048704365,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045
287,QChem B3LYP/def2-SVP DFT,-0.176,-0.087,0.089,0.576483834591,0.189203672,46.8926914285,QChem BP86/def2-SVP DFT,-0.161,-0.107,0.054,-2.78424692513,-0.2189670955,195.693534923,QChem M06-2X/def2-SVP DFT,-0.216,-0.064,0.152,1.92986309555e-05,1.277659052,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065
288,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.217,-0.062,0.155,3.96761644879e-08,1.3048704365,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.186,-0.084,0.102,0.645104581883,0.461317517,21.5217591991
289,QChem B3LYP/def2-SVP DFT,-0.177,-0.085,0.092,0.567136568778,0.2164150565,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.217,-0.062,0.155,3.96761644879e-08,1.3048704365,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.186,-0.084,0.102,0.645104581883,0.461317517,21.5217591991
290,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.062,0.154,5.0655595373e-07,1.277659052,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
291,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.062,0.154,5.0655595373e-07,1.277659052,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
292,QChem B3LYP/def2-SVP DFT,-0.176,-0.087,0.089,0.576483834591,0.189203672,46.8926914285,QChem BP86/def2-SVP DFT,-0.161,-0.107,0.054,-2.78424692513,-0.2189670955,195.693534923,QChem M06-2X/def2-SVP DFT,-0.216,-0.064,0.152,1.92986309555e-05,1.277659052,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065
293,QChem B3LYP/def2-SVP DFT,-0.177,-0.085,0.092,0.567136568778,0.2164150565,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.105,0.057,-2.20855521086,-0.191755711,177.258692052,QChem M06-2X/def2-SVP DFT,-0.217,-0.062,0.155,3.96761644879e-08,1.3048704365,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.186,-0.085,0.101,0.69955989972,0.461317517,23.3384789536
294,QChem B3LYP/def2-SVP DFT,-0.176,-0.087,0.089,0.576483834591,0.189203672,46.8926914285,QChem BP86/def2-SVP DFT,-0.161,-0.107,0.054,-2.78424692513,-0.2189670955,195.693534923,QChem M06-2X/def2-SVP DFT,-0.216,-0.064,0.152,1.92986309555e-05,1.277659052,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529
295,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.062,0.154,5.0655595373e-07,1.277659052,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
296,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.061,0.155,3.8848769417e-08,1.277659052,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
297,QChem B3LYP/def2-SVP DFT,-0.177,-0.085,0.092,0.567136568778,0.2164150565,40.3318149771,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.062,0.154,5.0655595373e-07,1.277659052,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
298,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.061,0.155,3.8848769417e-08,1.277659052,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
299,QChem B3LYP/def2-SVP DFT,-0.176,-0.086,0.09,0.550810019182,0.189203672,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.062,0.154,5.0655595373e-07,1.277659052,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045
300,QChem B3LYP/def2-SVP DFT,-0.176,-0.087,0.089,0.576483834591,0.189203672,46.8926914285,QChem BP86/def2-SVP DFT,-0.161,-0.108,0.053,-2.88279328309,-0.2189670955,202.619962665,QChem M06-2X/def2-SVP DFT,-0.216,-0.064,0.152,1.92986309555e-05,1.277659052,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065
301,QChem B3LYP/def2-SVP DFT,-0.177,-0.086,0.091,0.595703737646,0.2164150565,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.217,-0.063,0.154,5.17344503935e-07,1.3048704365,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.186,-0.085,0.101,0.69955989972,0.461317517,23.3384789536
302,QChem B3LYP/def2-SVP DFT,-0.176,-0.087,0.089,0.576483834591,0.189203672,46.8926914285,QChem BP86/def2-SVP DFT,-0.161,-0.107,0.054,-2.78424692513,-0.2189670955,195.693534923,QChem M06-2X/def2-SVP DFT,-0.216,-0.064,0.152,1.92986309555e-05,1.277659052,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065
303,QChem B3LYP/def2-SVP DFT,-0.176,-0.085,0.091,0.520801724286,0.189203672,42.3633640477,QChem BP86/def2-SVP DFT,-0.161,-0.105,0.056,-2.61116660765,-0.2189670955,183.528414492,QChem M06-2X/def2-SVP DFT,-0.217,-0.062,0.155,3.96761644879e-08,1.3048704365,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536
304,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
305,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
306,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.225,-0.079,0.146,0.00627210956367,1.5225615125,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
307,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.225,-0.079,0.146,0.00627210956367,1.5225615125,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
308,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
309,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
310,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
311,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
312,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.225,-0.079,0.146,0.00627210956367,1.5225615125,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
313,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
314,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
315,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
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317,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
318,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
319,QChem B3LYP/def2-SVP DFT,-0.238,-0.144,0.094,4.39282152083,1.876309511,36.0318586839,QChem BP86/def2-SVP DFT,-0.221,-0.163,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.278,-0.12,0.158,2.36948609063e-12,2.964764891,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.247,-0.143,0.104,2.61200017669,2.1212119715,18.951200208
320,QChem B3LYP/def2-SVP DFT,-0.238,-0.142,0.096,3.90256136683,1.876309511,32.0105287702,QChem BP86/def2-SVP DFT,-0.221,-0.162,0.059,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.279,-0.118,0.161,6.064558410800002e-19,2.9919762755,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.248,-0.141,0.107,2.1631728896,2.148423356,15.4959766597
321,QChem B3LYP/def2-SVP DFT,-0.236,-0.144,0.092,4.77443026502,1.821886742,40.3318149771,QChem BP86/def2-SVP DFT,-0.22,-0.163,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.12,0.157,2.29241537187e-10,2.9375535065,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.246,-0.143,0.103,2.74893771999,2.094000587,20.2039222554
322,QChem B3LYP/def2-SVP DFT,-0.237,-0.143,0.094,4.32911414486,1.8490981265,36.0318586839,QChem BP86/def2-SVP DFT,-0.221,-0.163,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.278,-0.119,0.159,3.47104533023e-14,2.964764891,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.247,-0.142,0.105,2.41059466198,2.1212119715,17.4899153787
323,QChem B3LYP/def2-SVP DFT,-0.237,-0.143,0.094,4.32911414486,1.8490981265,36.0318586839,QChem BP86/def2-SVP DFT,-0.221,-0.162,0.059,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.278,-0.119,0.159,3.47104533023e-14,2.964764891,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.247,-0.142,0.105,2.41059466198,2.1212119715,17.4899153787
324,QChem B3LYP/def2-SVP DFT,-0.238,-0.141,0.097,3.66621284372,1.876309511,30.0718939897,QChem BP86/def2-SVP DFT,-0.221,-0.161,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.279,-0.117,0.162,1.22277191196e-21,2.9919762755,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.248,-0.141,0.107,2.1631728896,2.148423356,15.4959766597
325,QChem B3LYP/def2-SVP DFT,-0.239,-0.143,0.096,3.95915869114,1.9035208955,32.0105287702,QChem BP86/def2-SVP DFT,-0.222,-0.163,0.059,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.28,-0.12,0.16,1.06573238003e-16,3.01918766,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.248,-0.142,0.106,2.30399125945,2.148423356,16.5047347589
326,QChem B3LYP/def2-SVP DFT,-0.236,-0.14,0.096,3.78936671823,1.821886742,32.0105287702,QChem BP86/def2-SVP DFT,-0.22,-0.16,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.116,0.161,5.95424668668e-19,2.9375535065,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.246,-0.14,0.106,2.24562772335,2.094000587,16.5047347589
327,QChem B3LYP/def2-SVP DFT,-0.239,-0.143,0.096,3.95915869114,1.9035208955,32.0105287702,QChem BP86/def2-SVP DFT,-0.222,-0.163,0.059,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.28,-0.119,0.161,6.11971427286e-19,3.01918766,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.248,-0.142,0.106,2.30399125945,2.148423356,16.5047347589
328,QChem B3LYP/def2-SVP DFT,-0.238,-0.144,0.094,4.39282152083,1.876309511,36.0318586839,QChem BP86/def2-SVP DFT,-0.221,-0.163,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.278,-0.12,0.158,2.36948609063e-12,2.964764891,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.247,-0.143,0.104,2.61200017669,2.1212119715,18.951200208
329,QChem B3LYP/def2-SVP DFT,-0.237,-0.143,0.094,4.32911414486,1.8490981265,36.0318586839,QChem BP86/def2-SVP DFT,-0.22,-0.163,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.12,0.157,2.29241537187e-10,2.9375535065,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.246,-0.143,0.103,2.74893771999,2.094000587,20.2039222554
330,QChem B3LYP/def2-SVP DFT,-0.236,-0.141,0.095,4.02550851819,1.821886742,34.0053274909,QChem BP86/def2-SVP DFT,-0.219,-0.161,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.117,0.159,3.40732901372e-14,2.910342122,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.245,-0.14,0.105,2.34874736044,2.0667892025,17.4899153787
331,QChem B3LYP/def2-SVP DFT,-0.236,-0.142,0.094,4.2654067689,1.821886742,36.0318586839,QChem BP86/def2-SVP DFT,-0.22,-0.162,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.119,0.158,2.34773833003e-12,2.9375535065,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.246,-0.142,0.104,2.57849285066,2.094000587,18.951200208
332,QChem B3LYP/def2-SVP DFT,-0.238,-0.142,0.096,3.90256136683,1.876309511,32.0105287702,QChem BP86/def2-SVP DFT,-0.221,-0.162,0.059,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.279,-0.118,0.161,6.064558410800002e-19,2.9919762755,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.248,-0.141,0.107,2.1631728896,2.148423356,15.4959766597
333,QChem B3LYP/def2-SVP DFT,-0.239,-0.141,0.098,3.4854807209,1.9035208955,28.1807549529,QChem BP86/def2-SVP DFT,-0.221,-0.161,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.28,-0.117,0.163,0.0,3.01918766,0.0,QChem PBE0/def2-SVP DFT,-0.248,-0.14,0.108,2.01066656625,2.148423356,14.4034914319
334,QChem B3LYP/def2-SVP DFT,-0.236,-0.143,0.093,4.48581541638,1.821886742,37.8937522075,QChem BP86/def2-SVP DFT,-0.22,-0.162,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.119,0.157,2.2711800834e-10,2.910342122,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.246,-0.142,0.104,2.57849285066,2.094000587,18.951200208
335,QChem B3LYP/def2-SVP DFT,-0.236,-0.142,0.094,4.2654067689,1.821886742,36.0318586839,QChem BP86/def2-SVP DFT,-0.22,-0.162,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.119,0.158,2.34773833003e-12,2.9375535065,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.246,-0.142,0.104,2.57849285066,2.094000587,18.951200208
336,QChem B3LYP/def2-SVP DFT,-0.236,-0.142,0.094,4.2654067689,1.821886742,36.0318586839,QChem BP86/def2-SVP DFT,-0.219,-0.161,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.118,0.158,2.3259905694300002e-12,2.910342122,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.245,-0.141,0.104,2.54498552462,2.0667892025,18.951200208
337,QChem B3LYP/def2-SVP DFT,-0.237,-0.143,0.094,4.32911414486,1.8490981265,36.0318586839,QChem BP86/def2-SVP DFT,-0.22,-0.163,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.12,0.157,2.29241537187e-10,2.9375535065,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.246,-0.143,0.103,2.74893771999,2.094000587,20.2039222554
338,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
339,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.092,0.129,0.25319704311,1.4137159745,2.75641148873,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
340,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
341,QChem B3LYP/def2-SVP DFT,-0.183,-0.113,0.07,2.70240798418,0.3796833635,109.541058789,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282
342,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
343,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
344,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
345,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
346,QChem B3LYP/def2-SVP DFT,-0.184,-0.115,0.069,3.01975741499,0.406894748,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.092,0.129,0.25319704311,1.4137159745,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
347,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
348,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.092,0.129,0.25319704311,1.4137159745,2.75641148873,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
349,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
350,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
351,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
352,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
353,QChem B3LYP/def2-SVP DFT,-0.183,-0.113,0.07,2.70240798418,0.3796833635,109.541058789,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
354,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.092,0.129,0.25319704311,1.4137159745,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
355,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
356,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
357,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
358,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
359,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
360,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
361,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
362,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
363,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
364,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
365,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
366,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
367,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.079,0.145,0.00974868083596,1.495350128,0.100334559226,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
368,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
369,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
370,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
371,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
372,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.137,0.03,-1.25688239244,-0.0556987885,347.293360415,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584
373,QChem B3LYP/def2-SVP DFT,-0.181,-0.121,0.06,3.38817402667,0.3252605945,160.317836957,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.19,-0.122,0.068,4.41376460182,0.570163055,119.140023584
374,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
375,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
376,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.102,0.116,0.667304597912,1.332081821,7.7097590063,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
377,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
378,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.19,-0.122,0.068,4.41376460182,0.570163055,119.140023584
379,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
380,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
381,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
382,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
383,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584
384,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.219,-0.101,0.118,0.596623461216,1.3592932055,6.75514644285,QChem PBE0/def2-SVP DFT,-0.19,-0.122,0.068,4.41376460182,0.570163055,119.140023584
385,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
386,QChem B3LYP/def2-SVP DFT,-0.18,-0.121,0.059,3.1881862697,0.29804921,164.627847281,QChem BP86/def2-SVP DFT,-0.167,-0.138,0.029,-1.29840416427,-0.0556987885,358.766379496,QChem M06-2X/def2-SVP DFT,-0.218,-0.101,0.117,0.619443939068,1.332081821,7.15679691564,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
387,QChem B3LYP/def2-SVP DFT,-0.172,-0.095,0.077,0.427266599456,0.080358134,81.8307794649,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.212,-0.072,0.14,0.0366669189266,1.168813514,0.482810583092,QChem PBE0/def2-SVP DFT,-0.181,-0.095,0.086,1.14723504703,0.3252605945,54.2835874937
388,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.21,-0.073,0.137,0.0734532222795,1.114390745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035
389,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.21,-0.074,0.136,0.0872370472555,1.114390745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
390,QChem B3LYP/def2-SVP DFT,-0.172,-0.095,0.077,0.427266599456,0.080358134,81.8307794649,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.211,-0.073,0.138,0.0615399744053,1.1416021295,0.829640850935,QChem PBE0/def2-SVP DFT,-0.181,-0.094,0.087,1.09372473985,0.3252605945,51.7516465031
391,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.158,-0.116,0.042,-5.43296028187,-0.300601249,278.159141026,QChem M06-2X/def2-SVP DFT,-0.211,-0.073,0.138,0.0615399744053,1.1416021295,0.829640850935,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
392,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.21,-0.073,0.137,0.0734532222795,1.114390745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
393,QChem B3LYP/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.114,0.043,-5.74250862526,-0.3278126335,269.602277502,QChem M06-2X/def2-SVP DFT,-0.209,-0.073,0.136,0.0851068780611,1.0871793605,1.20478915075,QChem PBE0/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941
394,QChem B3LYP/def2-SVP DFT,-0.173,-0.095,0.078,0.550113892086,0.1075695185,78.706567914,QChem BP86/def2-SVP DFT,-0.159,-0.115,0.044,-4.63521184311,-0.2733898645,260.936459237,QChem M06-2X/def2-SVP DFT,-0.212,-0.073,0.139,0.049084096119,1.168813514,0.646313400786,QChem PBE0/def2-SVP DFT,-0.182,-0.095,0.087,1.18522603123,0.352471979,51.7516465031
395,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.209,-0.073,0.136,0.0851068780611,1.0871793605,1.20478915075,QChem PBE0/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035
396,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.211,-0.074,0.137,0.0752468156696,1.1416021295,1.01442733419,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
397,QChem B3LYP/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.209,-0.073,0.136,0.0851068780611,1.0871793605,1.20478915075,QChem PBE0/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035
398,QChem B3LYP/def2-SVP DFT,-0.172,-0.096,0.076,0.446299534691,0.080358134,85.4759975271,QChem BP86/def2-SVP DFT,-0.158,-0.115,0.043,-5.26582897894,-0.300601249,269.602277502,QChem M06-2X/def2-SVP DFT,-0.211,-0.073,0.138,0.0615399744053,1.1416021295,0.829640850935,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
399,QChem B3LYP/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.21,-0.074,0.136,0.0872370472555,1.114390745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035
400,QChem B3LYP/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.209,-0.073,0.136,0.0851068780611,1.0871793605,1.20478915075,QChem PBE0/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035
401,QChem B3LYP/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem BP86/def2-SVP DFT,-0.157,-0.114,0.043,-5.74250862526,-0.3278126335,269.602277502,QChem M06-2X/def2-SVP DFT,-0.209,-0.072,0.137,0.0716596288894,1.0871793605,1.01442733419,QChem PBE0/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941
402,QChem B3LYP/def2-SVP DFT,-0.171,-0.095,0.076,0.295170736197,0.0531467495,85.4759975271,QChem BP86/def2-SVP DFT,-0.157,-0.115,0.042,-5.92476918717,-0.3278126335,278.159141026,QChem M06-2X/def2-SVP DFT,-0.21,-0.073,0.137,0.0734532222795,1.114390745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941
403,QChem B3LYP/def2-SVP DFT,-0.172,-0.095,0.077,0.427266599456,0.080358134,81.8307794649,QChem BP86/def2-SVP DFT,-0.159,-0.115,0.044,-4.63521184311,-0.2733898645,260.936459237,QChem M06-2X/def2-SVP DFT,-0.212,-0.073,0.139,0.049084096119,1.168813514,0.646313400786,QChem PBE0/def2-SVP DFT,-0.181,-0.095,0.086,1.14723504703,0.3252605945,54.2835874937
404,QChem B3LYP/def2-SVP DFT,-0.188,-0.068,0.12,0.199687699789,0.515740286,5.95892397691,QChem BP86/def2-SVP DFT,-0.169,-0.09,0.079,-0.0062203617158,-0.0012760195,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.23,-0.042,0.188,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.066,0.132,0.103232194352,0.787854131,2.01658684455
405,QChem B3LYP/def2-SVP DFT,-0.19,-0.07,0.12,0.220759463722,0.570163055,5.95892397691,QChem BP86/def2-SVP DFT,-0.171,-0.093,0.078,0.271794144167,0.0531467495,78.706567914,QChem M06-2X/def2-SVP DFT,-0.232,-0.045,0.187,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.069,0.13,0.130441282746,0.8150655155,2.46303242457
406,QChem B3LYP/def2-SVP DFT,-0.186,-0.068,0.118,0.202482328756,0.461317517,6.75514644285,QChem BP86/def2-SVP DFT,-0.167,-0.09,0.077,-0.296152122649,-0.0556987885,81.8307794649,QChem M06-2X/def2-SVP DFT,-0.228,-0.042,0.186,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.066,0.129,0.126484253778,0.7062199775,2.75641148873
407,QChem B3LYP/def2-SVP DFT,-0.189,-0.068,0.121,0.19411762609,0.5429516705,5.50239020185,QChem BP86/def2-SVP DFT,-0.17,-0.091,0.079,0.126430161554,0.025935365,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.231,-0.043,0.188,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.067,0.132,0.106797690581,0.8150655155,2.01658684455
408,QChem B3LYP/def2-SVP DFT,-0.19,-0.071,0.119,0.235111343258,0.570163055,6.34632190602,QChem BP86/def2-SVP DFT,-0.171,-0.093,0.078,0.271794144167,0.0531467495,78.706567914,QChem M06-2X/def2-SVP DFT,-0.232,-0.045,0.187,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.07,0.13,0.134796132549,0.8422769,2.46303242457
409,QChem B3LYP/def2-SVP DFT,-0.183,-0.067,0.116,0.190201870651,0.3796833635,7.7097590063,QChem BP86/def2-SVP DFT,-0.163,-0.09,0.073,-1.03905199586,-0.1645443265,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.225,-0.042,0.183,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.066,0.126,0.146186257227,0.624585824,3.60215180532
410,QChem B3LYP/def2-SVP DFT,-0.189,-0.068,0.121,0.19411762609,0.5429516705,5.50239020185,QChem BP86/def2-SVP DFT,-0.17,-0.091,0.079,0.126430161554,0.025935365,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.231,-0.042,0.189,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.067,0.131,0.114479957698,0.787854131,2.23630601004
411,QChem B3LYP/def2-SVP DFT,-0.189,-0.068,0.121,0.19411762609,0.5429516705,5.50239020185,QChem BP86/def2-SVP DFT,-0.17,-0.091,0.079,0.126430161554,0.025935365,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.231,-0.042,0.189,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.067,0.131,0.114479957698,0.787854131,2.23630601004
412,QChem B3LYP/def2-SVP DFT,-0.19,-0.071,0.119,0.235111343258,0.570163055,6.34632190602,QChem BP86/def2-SVP DFT,-0.171,-0.093,0.078,0.271794144167,0.0531467495,78.706567914,QChem M06-2X/def2-SVP DFT,-0.233,-0.046,0.187,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.07,0.13,0.134796132549,0.8422769,2.46303242457
413,QChem B3LYP/def2-SVP DFT,-0.189,-0.071,0.118,0.238313340798,0.5429516705,6.75514644285,QChem BP86/def2-SVP DFT,-0.17,-0.094,0.076,0.144041937703,0.025935365,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.231,-0.046,0.185,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.07,0.128,0.155296619949,0.787854131,3.0336381277
414,QChem B3LYP/def2-SVP DFT,-0.191,-0.071,0.12,0.231295345689,0.5973744395,5.95892397691,QChem BP86/def2-SVP DFT,-0.172,-0.094,0.078,0.410954018127,0.080358134,78.706567914,QChem M06-2X/def2-SVP DFT,-0.233,-0.046,0.187,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.07,0.13,0.134796132549,0.8422769,2.46303242457
415,QChem B3LYP/def2-SVP DFT,-0.189,-0.071,0.118,0.238313340798,0.5429516705,6.75514644285,QChem BP86/def2-SVP DFT,-0.17,-0.094,0.076,0.144041937703,0.025935365,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.231,-0.046,0.185,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.07,0.129,0.14597852906,0.8150655155,2.75641148873
416,QChem B3LYP/def2-SVP DFT,-0.188,-0.068,0.12,0.199687699789,0.515740286,5.95892397691,QChem BP86/def2-SVP DFT,-0.169,-0.09,0.079,-0.0062203617158,-0.0012760195,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.23,-0.042,0.188,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.066,0.131,0.110525979387,0.7606427465,2.23630601004
417,QChem B3LYP/def2-SVP DFT,-0.189,-0.07,0.119,0.223890508962,0.5429516705,6.34632190602,QChem BP86/def2-SVP DFT,-0.17,-0.092,0.078,0.132634270208,0.025935365,78.706567914,QChem M06-2X/def2-SVP DFT,-0.231,-0.044,0.187,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.069,0.129,0.141104960239,0.787854131,2.75641148873
418,QChem B3LYP/def2-SVP DFT,-0.186,-0.068,0.118,0.202482328756,0.461317517,6.75514644285,QChem BP86/def2-SVP DFT,-0.167,-0.091,0.076,-0.309344457779,-0.0556987885,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.228,-0.043,0.185,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.067,0.128,0.139205432999,0.7062199775,3.0336381277
419,QChem B3LYP/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.234,-0.09,0.144,0.016448206973,1.767463973,0.14322392765,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
420,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
421,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.134,0.045,4.44078422752,0.2708378255,252.346880717,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
422,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.135,0.044,4.59194307959,0.2708378255,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.091,0.144,0.0167014389999,1.7946753575,0.14322392765,QChem PBE0/def2-SVP DFT,-0.204,-0.114,0.09,2.76890909559,0.951122438,44.8043166441
423,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.135,0.044,4.59194307959,0.2708378255,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.091,0.144,0.0167014389999,1.7946753575,0.14322392765,QChem PBE0/def2-SVP DFT,-0.204,-0.114,0.09,2.76890909559,0.951122438,44.8043166441
424,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.134,0.045,4.44078422752,0.2708378255,252.346880717,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
425,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
426,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
427,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.134,0.045,4.44078422752,0.2708378255,252.346880717,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
428,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.234,-0.09,0.144,0.016448206973,1.767463973,0.14322392765,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
429,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
430,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.234,-0.09,0.144,0.016448206973,1.767463973,0.14322392765,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
431,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
432,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.135,0.044,4.59194307959,0.2708378255,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.114,0.089,2.81506051818,0.9239110535,46.8926914285
433,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.235,-0.09,0.145,0.0117000807616,1.7946753575,0.100334559226,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
434,QChem B3LYP/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.134,0.045,4.44078422752,0.2708378255,252.346880717,QChem M06-2X/def2-SVP DFT,-0.235,-0.091,0.144,0.0167014389999,1.7946753575,0.14322392765,QChem PBE0/def2-SVP DFT,-0.204,-0.114,0.09,2.76890909559,0.951122438,44.8043166441
435,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.228,-0.07,0.158,1.28209806072e-12,1.604195666,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.196,-0.092,0.104,0.90312654882,0.733431362,18.951200208
436,QChem B3LYP/def2-SVP DFT,-0.192,-0.095,0.097,1.22040876333,0.624585824,30.0718939897,QChem BP86/def2-SVP DFT,-0.175,-0.114,0.061,1.62299348478,0.1619922875,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.071,0.162,7.112128536460002e-22,1.7402525885,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.202,-0.094,0.108,0.839203334571,0.896699669,14.4034914319
437,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.232,-0.073,0.159,2.0055700503199998e-14,1.713041204,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
438,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.095,0.106,0.932448161153,0.8694882845,16.5047347589
439,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
440,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
441,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
442,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
443,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
444,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.093,0.102,0.987575209077,0.7062199775,21.5217591991
445,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.232,-0.073,0.159,2.0055700503199998e-14,1.713041204,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
446,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.228,-0.07,0.158,1.28209806072e-12,1.604195666,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.196,-0.092,0.104,0.90312654882,0.733431362,18.951200208
447,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.072,0.159,1.9737118920699998e-14,1.6858298195,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
448,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441
449,QChem B3LYP/def2-SVP DFT,-0.181,-0.101,0.08,1.51941688652,0.3252605945,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.22,-0.079,0.141,0.0348818034819,1.38650459,0.387190957843,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
450,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.22,-0.079,0.141,0.0348818034819,1.38650459,0.387190957843,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
451,QChem B3LYP/def2-SVP DFT,-0.181,-0.103,0.078,1.66339288376,0.3252605945,78.706567914,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.08,0.14,0.0434961187425,1.38650459,0.482810583092,QChem PBE0/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879
452,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.079,0.14,0.0426424687655,1.3592932055,0.482810583092,QChem PBE0/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879
453,QChem B3LYP/def2-SVP DFT,-0.181,-0.103,0.078,1.66339288376,0.3252605945,78.706567914,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285
454,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.22,-0.078,0.142,0.0262127644939,1.38650459,0.29096389461,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
455,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.079,0.141,0.0348818034819,1.38650459,0.387190957843,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
456,QChem B3LYP/def2-SVP DFT,-0.181,-0.101,0.08,1.51941688652,0.3252605945,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
457,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285
458,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.099,0.091,1.56942991132,0.570163055,42.3633640477
459,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441
460,QChem B3LYP/def2-SVP DFT,-0.182,-0.103,0.079,1.7182364408,0.352471979,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
461,QChem B3LYP/def2-SVP DFT,-0.181,-0.101,0.08,1.51941688652,0.3252605945,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.12,0.044,-2.32842311244,-0.137332942,260.936459237,QChem M06-2X/def2-SVP DFT,-0.22,-0.078,0.142,0.0262127644939,1.38650459,0.29096389461,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
462,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.079,0.14,0.0426424687655,1.3592932055,0.482810583092,QChem PBE0/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031
463,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441
464,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.102,0.087,1.82573507093,0.5429516705,51.7516465031
465,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.08,0.139,0.0570832537043,1.3592932055,0.646313400786,QChem PBE0/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031
466,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
467,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
468,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
469,QChem B3LYP/def2-SVP DFT,-0.192,-0.095,0.097,1.22040876333,0.624585824,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.094,0.107,0.875457567337,0.8694882845,15.4959766597
470,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
471,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
472,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
473,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
474,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
475,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
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477,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
478,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.115,0.059,1.44173045908,0.134780903,164.627847281,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
479,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
480,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.072,0.159,1.9737118920699998e-14,1.6858298195,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
481,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.115,0.058,1.19403113418,0.1075695185,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.072,0.159,1.9737118920699998e-14,1.6858298195,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
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483,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.094,0.139,0.0730815688749,1.7402525885,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.117,0.085,3.34011727891,0.896699669,57.3274063941
484,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
485,QChem B3LYP/def2-SVP DFT,-0.192,-0.116,0.076,3.46887550457,0.624585824,85.4759975271,QChem BP86/def2-SVP DFT,-0.176,-0.136,0.04,3.54987070955,0.189203672,288.755697568,QChem M06-2X/def2-SVP DFT,-0.232,-0.093,0.139,0.071938832077,1.713041204,0.646313400786,QChem PBE0/def2-SVP DFT,-0.201,-0.116,0.085,3.23875757209,0.8694882845,57.3274063941
486,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
487,QChem B3LYP/def2-SVP DFT,-0.19,-0.117,0.073,3.60042228659,0.570163055,97.1856079409,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.231,-0.093,0.138,0.0908774793449,1.6858298195,0.829640850935,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
488,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
489,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.231,-0.094,0.137,0.111118683471,1.6858298195,1.01442733419,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
490,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.231,-0.094,0.137,0.111118683471,1.6858298195,1.01442733419,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
491,QChem B3LYP/def2-SVP DFT,-0.19,-0.117,0.073,3.60042228659,0.570163055,97.1856079409,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.117,0.082,3.4785241978,0.8150655155,65.6825638976
492,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
493,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.137,0.039,3.60947710206,0.189203672,293.604236249,QChem M06-2X/def2-SVP DFT,-0.231,-0.094,0.137,0.111118683471,1.6858298195,1.01442733419,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
494,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.117,0.085,3.34011727891,0.896699669,57.3274063941
495,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.094,0.139,0.0730815688749,1.7402525885,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.117,0.085,3.34011727891,0.896699669,57.3274063941
496,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.232,-0.094,0.138,0.0923443545919,1.713041204,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.117,0.085,3.34011727891,0.896699669,57.3274063941
497,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.094,0.139,0.0730815688749,1.7402525885,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.117,0.085,3.34011727891,0.896699669,57.3274063941
498,QChem B3LYP/def2-SVP DFT,-0.196,-0.095,0.101,1.11220396179,0.733431362,23.3384789536,QChem BP86/def2-SVP DFT,-0.178,-0.117,0.061,2.44088241832,0.243626441,154.194905621,QChem M06-2X/def2-SVP DFT,-0.237,-0.069,0.168,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
499,QChem B3LYP/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.236,-0.068,0.168,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.093,0.112,0.667798153411,0.9783338225,10.5052340583
500,QChem B3LYP/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.236,-0.068,0.168,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.092,0.112,0.649224010411,0.951122438,10.5052340583
501,QChem B3LYP/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.236,-0.068,0.168,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.093,0.112,0.667798153411,0.9783338225,10.5052340583
502,QChem B3LYP/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991,QChem BP86/def2-SVP DFT,-0.179,-0.117,0.062,2.61303135734,0.2708378255,148.485104985,QChem M06-2X/def2-SVP DFT,-0.239,-0.069,0.17,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
503,QChem B3LYP/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529,QChem BP86/def2-SVP DFT,-0.176,-0.117,0.059,2.02388239596,0.189203672,164.627847281,QChem M06-2X/def2-SVP DFT,-0.234,-0.069,0.165,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.094,0.109,0.81648194875,0.9239110535,13.6007861402
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505,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.163,-0.106,0.057,-1.89514683977,-0.1645443265,177.258692052,QChem M06-2X/def2-SVP DFT,-0.22,-0.063,0.157,1.08200392886e-10,1.38650459,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.188,-0.086,0.102,0.721209165704,0.515740286,21.5217591991
506,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.163,-0.108,0.055,-2.02379503466,-0.1645443265,189.291538417,QChem M06-2X/def2-SVP DFT,-0.22,-0.064,0.156,4.47189926642e-09,1.38650459,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
507,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.163,-0.107,0.056,-1.96217906555,-0.1645443265,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.064,0.156,4.47189926642e-09,1.38650459,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.188,-0.086,0.102,0.721209165704,0.515740286,21.5217591991
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509,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.065,0.155,4.21583497007e-08,1.38650459,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045
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513,QChem B3LYP/def2-SVP DFT,-0.181,-0.088,0.093,0.800850544391,0.3252605945,37.8937522075,QChem BP86/def2-SVP DFT,-0.164,-0.109,0.055,-1.68911157271,-0.137332942,189.291538417,QChem M06-2X/def2-SVP DFT,-0.222,-0.065,0.157,1.12447450581e-10,1.440927359,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991
514,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
515,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.163,-0.108,0.055,-2.02379503466,-0.1645443265,189.291538417,QChem M06-2X/def2-SVP DFT,-0.22,-0.064,0.156,4.47189926642e-09,1.38650459,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
516,QChem B3LYP/def2-SVP DFT,-0.18,-0.087,0.093,0.733851183082,0.29804921,37.8937522075,QChem BP86/def2-SVP DFT,-0.163,-0.107,0.056,-1.96217906555,-0.1645443265,183.528414492,QChem M06-2X/def2-SVP DFT,-0.221,-0.064,0.157,1.10323921734e-10,1.4137159745,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.189,-0.086,0.103,0.712769774962,0.5429516705,20.2039222554
517,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.065,0.155,4.21583497007e-08,1.38650459,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
518,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045
519,QChem B3LYP/def2-SVP DFT,-0.178,-0.088,0.09,0.709245667496,0.243626441,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045
520,QChem B3LYP/def2-SVP DFT,-0.182,-0.093,0.089,1.07394531983,0.352471979,46.8926914285,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
521,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
522,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536
523,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536
524,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
525,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
526,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
527,QChem B3LYP/def2-SVP DFT,-0.182,-0.093,0.089,1.07394531983,0.352471979,46.8926914285,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
528,QChem B3LYP/def2-SVP DFT,-0.184,-0.091,0.093,1.00184862832,0.406894748,37.8937522075,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.226,-0.067,0.159,1.81442110077e-14,1.549772897,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.09,0.104,0.836111896747,0.679008593,18.951200208
529,QChem B3LYP/def2-SVP DFT,-0.182,-0.092,0.09,1.02611696413,0.352471979,44.8043166441,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
530,QChem B3LYP/def2-SVP DFT,-0.182,-0.093,0.089,1.07394531983,0.352471979,46.8926914285,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
531,QChem B3LYP/def2-SVP DFT,-0.183,-0.093,0.09,1.10533478828,0.3796833635,44.8043166441,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.069,0.154,5.82075805166e-07,1.4681387435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045
532,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536
533,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.112,0.055,-0.685061186857,-0.0556987885,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536
534,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
535,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
536,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
537,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
538,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
539,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
540,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.095,0.101,1.11220396179,0.733431362,23.3384789536
541,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.095,0.101,1.11220396179,0.733431362,23.3384789536
542,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
543,QChem B3LYP/def2-SVP DFT,-0.186,-0.097,0.089,1.40558631,0.461317517,46.8926914285,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
544,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
545,QChem B3LYP/def2-SVP DFT,-0.185,-0.097,0.088,1.39025226943,0.4341061325,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.119,0.05,-0.0185143800581,-0.0012760195,223.305515752,QChem M06-2X/def2-SVP DFT,-0.226,-0.073,0.153,4.72017633173e-06,1.549772897,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.194,-0.097,0.097,1.32674807118,0.679008593,30.0718939897
546,QChem B3LYP/def2-SVP DFT,-0.186,-0.097,0.089,1.40558631,0.461317517,46.8926914285,QChem BP86/def2-SVP DFT,-0.17,-0.119,0.051,0.366176924732,0.025935365,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
547,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
548,QChem B3LYP/def2-SVP DFT,-0.181,-0.105,0.076,1.80645872114,0.3252605945,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
549,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
550,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
551,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
552,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
553,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
554,QChem B3LYP/def2-SVP DFT,-0.181,-0.105,0.076,1.80645872114,0.3252605945,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
555,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
556,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
557,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
558,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
559,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
560,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
561,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
562,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
563,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
564,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
565,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
566,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
567,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.081,0.14,0.0443497687195,1.4137159745,0.482810583092,QChem PBE0/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031
568,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
569,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
570,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
571,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
572,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
573,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
574,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.164,-0.124,0.04,-2.57666346064,-0.137332942,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
575,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
576,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
577,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.227,-0.051,0.176,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.075,0.118,0.28608802352,0.6517972085,6.75514644285
578,QChem B3LYP/def2-SVP DFT,-0.185,-0.076,0.109,0.383629809044,0.4341061325,13.6007861402,QChem BP86/def2-SVP DFT,-0.166,-0.098,0.068,-0.64182690111,-0.082910173,119.140023584,QChem M06-2X/def2-SVP DFT,-0.227,-0.05,0.177,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
579,QChem B3LYP/def2-SVP DFT,-0.186,-0.077,0.109,0.407677150139,0.461317517,13.6007861402,QChem BP86/def2-SVP DFT,-0.167,-0.099,0.068,-0.431177255155,-0.0556987885,119.140023584,QChem M06-2X/def2-SVP DFT,-0.228,-0.05,0.178,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
580,QChem B3LYP/def2-SVP DFT,-0.186,-0.076,0.11,0.375588145899,0.461317517,12.5302437172,QChem BP86/def2-SVP DFT,-0.167,-0.099,0.068,-0.431177255155,-0.0556987885,119.140023584,QChem M06-2X/def2-SVP DFT,-0.228,-0.049,0.179,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.075,0.12,0.273438873557,0.7062199775,5.95892397691
581,QChem B3LYP/def2-SVP DFT,-0.185,-0.076,0.109,0.383629809044,0.4341061325,13.6007861402,QChem BP86/def2-SVP DFT,-0.166,-0.098,0.068,-0.64182690111,-0.082910173,119.140023584,QChem M06-2X/def2-SVP DFT,-0.228,-0.049,0.179,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
582,QChem B3LYP/def2-SVP DFT,-0.184,-0.075,0.109,0.359582467949,0.406894748,13.6007861402,QChem BP86/def2-SVP DFT,-0.165,-0.097,0.068,-0.852476547065,-0.1101215575,119.140023584,QChem M06-2X/def2-SVP DFT,-0.226,-0.049,0.177,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.074,0.119,0.268773846145,0.6517972085,6.34632190602
583,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.227,-0.05,0.177,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.075,0.118,0.28608802352,0.6517972085,6.75514644285
584,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.228,-0.05,0.178,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
585,QChem B3LYP/def2-SVP DFT,-0.184,-0.075,0.109,0.359582467949,0.406894748,13.6007861402,QChem BP86/def2-SVP DFT,-0.165,-0.097,0.068,-0.852476547065,-0.1101215575,119.140023584,QChem M06-2X/def2-SVP DFT,-0.226,-0.048,0.178,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.074,0.119,0.268773846145,0.6517972085,6.34632190602
586,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.227,-0.05,0.177,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
587,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.227,-0.05,0.177,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.075,0.118,0.28608802352,0.6517972085,6.75514644285
588,QChem B3LYP/def2-SVP DFT,-0.186,-0.076,0.11,0.375588145899,0.461317517,12.5302437172,QChem BP86/def2-SVP DFT,-0.167,-0.098,0.069,-0.41336692205,-0.0556987885,114.218791119,QChem M06-2X/def2-SVP DFT,-0.228,-0.049,0.179,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.074,0.121,0.252489775754,0.7062199775,5.50239020185
589,QChem B3LYP/def2-SVP DFT,-0.186,-0.075,0.111,0.344248436564,0.461317517,11.4846990155,QChem BP86/def2-SVP DFT,-0.167,-0.097,0.07,-0.396437835369,-0.0556987885,109.541058789,QChem M06-2X/def2-SVP DFT,-0.228,-0.048,0.18,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.073,0.122,0.232971080957,0.7062199775,5.07702852263
590,QChem B3LYP/def2-SVP DFT,-0.185,-0.077,0.108,0.40627127069,0.4341061325,14.4034914319,QChem BP86/def2-SVP DFT,-0.166,-0.099,0.067,-0.668600029256,-0.082910173,124.10982325,QChem M06-2X/def2-SVP DFT,-0.227,-0.05,0.177,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.075,0.119,0.279994680441,0.679008593,6.34632190602
591,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
592,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
593,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
594,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
595,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
596,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
597,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
598,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
599,QChem B3LYP/def2-SVP DFT,-0.203,-0.062,0.141,0.023243834918,0.9239110535,0.387190957843,QChem BP86/def2-SVP DFT,-0.183,-0.087,0.096,0.789708530143,0.3796833635,32.0105287702,QChem M06-2X/def2-SVP DFT,-0.248,-0.033,0.215,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.06,0.153,3.64275851577e-06,1.1960248985,4.68746187614e-05
600,QChem B3LYP/def2-SVP DFT,-0.196,-0.069,0.127,0.156978749753,0.733431362,3.29404081726,QChem BP86/def2-SVP DFT,-0.177,-0.093,0.084,0.842270067526,0.2164150565,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.24,-0.042,0.198,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.068,0.138,0.0542055981704,1.005545207,0.829640850935
601,QChem B3LYP/def2-SVP DFT,-0.197,-0.069,0.128,0.149932890966,0.7606427465,3.0336381277,QChem BP86/def2-SVP DFT,-0.178,-0.093,0.085,0.907484315334,0.243626441,57.3274063941,QChem M06-2X/def2-SVP DFT,-0.241,-0.041,0.2,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.067,0.14,0.0323986690416,1.0327565915,0.482810583092
602,QChem B3LYP/def2-SVP DFT,-0.195,-0.071,0.124,0.196480274006,0.7062199775,4.28180163462,QChem BP86/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.239,-0.043,0.196,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.069,0.136,0.0765862012835,0.9783338225,1.20478915075
603,QChem B3LYP/def2-SVP DFT,-0.198,-0.069,0.129,0.141104960239,0.787854131,2.75641148873,QChem BP86/def2-SVP DFT,-0.179,-0.092,0.087,0.910722157081,0.2708378255,51.7516465031,QChem M06-2X/def2-SVP DFT,-0.242,-0.041,0.201,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.067,0.141,0.0266667668485,1.059967976,0.387190957843
604,QChem B3LYP/def2-SVP DFT,-0.197,-0.068,0.129,0.136231391419,0.7606427465,2.75641148873,QChem BP86/def2-SVP DFT,-0.178,-0.092,0.086,0.859301114932,0.243626441,54.2835874937,QChem M06-2X/def2-SVP DFT,-0.242,-0.04,0.202,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.066,0.142,0.0200393789724,1.059967976,0.29096389461
605,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.087,0.146,0.00716887614321,1.7402525885,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
606,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
607,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
608,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
609,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
610,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
611,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
612,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
613,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
614,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
615,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
616,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
617,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
618,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
619,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.233,-0.086,0.147,0.00346903620401,1.7402525885,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
620,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
621,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.124,0.053,2.84919462357,0.2164150565,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
622,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.123,0.053,2.4909453794,0.189203672,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
623,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.123,0.053,2.4909453794,0.189203672,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
624,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.102,0.099,1.50551280509,0.8694882845,26.6482262065
625,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.176,-0.123,0.053,2.4909453794,0.189203672,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
626,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.124,0.053,2.84919462357,0.2164150565,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
627,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
628,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.124,0.053,2.84919462357,0.2164150565,202.619962665,QChem M06-2X/def2-SVP DFT,-0.234,-0.08,0.154,7.00749857424e-07,1.767463973,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
629,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.123,0.053,2.4909453794,0.189203672,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
630,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
631,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.125,0.052,2.95313483446,0.2164150565,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
632,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
633,QChem B3LYP/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
634,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
635,QChem B3LYP/def2-SVP DFT,-0.18,-0.1,0.08,1.3923020813,0.29804921,71.8940723722,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.076,0.145,0.00921648085625,1.4137159745,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.099,0.09,1.58064173323,0.5429516705,44.8043166441
636,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.075,0.141,0.0321434579374,1.277659052,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
637,QChem B3LYP/def2-SVP DFT,-0.174,-0.103,0.071,0.921534649554,0.134780903,105.227897902,QChem BP86/def2-SVP DFT,-0.161,-0.123,0.038,-4.296241586,-0.2189670955,301.965567514,QChem M06-2X/def2-SVP DFT,-0.212,-0.08,0.132,0.153149141561,1.168813514,2.01658684455,QChem PBE0/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076
638,QChem B3LYP/def2-SVP DFT,-0.176,-0.1,0.076,1.05081472867,0.189203672,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.184,-0.099,0.085,1.51564255623,0.406894748,57.3274063941
639,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
640,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
641,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
642,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
643,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
644,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
645,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
646,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
647,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
648,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
649,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
650,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
651,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
652,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
653,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
654,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
655,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
656,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
657,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
658,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.134,0.038,1.57666591994,0.080358134,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.092,0.127,0.290934038279,1.3592932055,3.29404081726,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
659,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
660,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.219,-0.092,0.127,0.290934038279,1.3592932055,3.29404081726,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
661,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
662,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
663,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
664,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.133,0.038,1.04276523759,0.0531467495,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.092,0.127,0.290934038279,1.3592932055,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
665,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
666,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
667,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
668,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.133,0.038,1.04276523759,0.0531467495,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.092,0.127,0.290934038279,1.3592932055,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
669,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
670,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
671,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.134,0.038,1.57666591994,0.080358134,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.091,0.128,0.267934928596,1.3592932055,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
672,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.219,-0.091,0.128,0.267934928596,1.3592932055,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
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674,QChem B3LYP/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536,QChem BP86/def2-SVP DFT,-0.178,-0.117,0.061,2.44088241832,0.243626441,154.194905621,QChem M06-2X/def2-SVP DFT,-0.238,-0.07,0.168,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.095,0.111,0.750366835527,1.005545207,11.4846990155
675,QChem B3LYP/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554,QChem BP86/def2-SVP DFT,-0.179,-0.117,0.062,2.61303135734,0.2708378255,148.485104985,QChem M06-2X/def2-SVP DFT,-0.239,-0.07,0.169,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
676,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.18,-0.118,0.062,2.87556559104,0.29804921,148.485104985,QChem M06-2X/def2-SVP DFT,-0.24,-0.072,0.168,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.096,0.112,0.723520582411,1.059967976,10.5052340583
677,QChem B3LYP/def2-SVP DFT,-0.196,-0.096,0.1,1.18078342256,0.733431362,24.7775498045,QChem BP86/def2-SVP DFT,-0.178,-0.117,0.061,2.44088241832,0.243626441,154.194905621,QChem M06-2X/def2-SVP DFT,-0.238,-0.071,0.167,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.095,0.111,0.750366835527,1.005545207,11.4846990155
678,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.18,-0.118,0.062,2.87556559104,0.29804921,148.485104985,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.096,0.112,0.723520582411,1.059967976,10.5052340583
679,QChem B3LYP/def2-SVP DFT,-0.198,-0.096,0.102,1.10173208481,0.787854131,21.5217591991,QChem BP86/def2-SVP DFT,-0.18,-0.118,0.062,2.87556559104,0.29804921,148.485104985,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.095,0.113,0.673520584596,1.059967976,9.7792537715
680,QChem B3LYP/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045,QChem BP86/def2-SVP DFT,-0.18,-0.119,0.061,2.98614170735,0.29804921,154.194905621,QChem M06-2X/def2-SVP DFT,-0.239,-0.073,0.166,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.097,0.111,0.790978675424,1.059967976,11.4846990155
681,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
682,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
683,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
684,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
685,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
686,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.094,0.136,0.129840431143,1.658618435,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
687,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
688,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
689,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
690,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
691,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.094,0.136,0.129840431143,1.658618435,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
692,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
693,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
694,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
695,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
696,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
697,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
698,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.136,0.039,3.0903599611,0.1619922875,293.604236249,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
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703,QChem B3LYP/def2-SVP DFT,-0.197,-0.092,0.105,0.864412123363,0.7606427465,17.4899153787,QChem BP86/def2-SVP DFT,-0.177,-0.113,0.064,1.94913139999,0.2164150565,138.612128574,QChem M06-2X/def2-SVP DFT,-0.239,-0.068,0.171,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.092,0.115,0.548623764417,1.0327565915,8.17568645354
704,QChem B3LYP/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208,QChem BP86/def2-SVP DFT,-0.178,-0.114,0.064,2.19420937572,0.243626441,138.612128574,QChem M06-2X/def2-SVP DFT,-0.24,-0.069,0.171,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.093,0.114,0.590114758219,1.0327565915,8.79399243658
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709,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
710,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.161,-0.114,0.047,-3.36657769447,-0.2189670955,236.623226078,QChem M06-2X/def2-SVP DFT,-0.22,-0.076,0.144,0.012902958597,1.38650459,0.14322392765,QChem PBE0/def2-SVP DFT,-0.188,-0.097,0.091,1.4196258846,0.515740286,42.3633640477
711,QChem B3LYP/def2-SVP DFT,-0.181,-0.098,0.083,1.32181214158,0.3252605945,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.115,0.047,-2.94820780248,-0.191755711,236.623226078,QChem M06-2X/def2-SVP DFT,-0.221,-0.076,0.145,0.00921648085625,1.4137159745,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
712,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.162,-0.116,0.046,-3.03881474042,-0.191755711,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.078,0.144,0.0134094226507,1.440927359,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
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714,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.116,0.045,-3.59028736938,-0.2189670955,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.077,0.145,0.00939388084948,1.440927359,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
715,QChem B3LYP/def2-SVP DFT,-0.18,-0.098,0.082,1.27200988068,0.29804921,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.115,0.046,-3.47004234713,-0.2189670955,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.076,0.145,0.00921648085625,1.4137159745,0.100334559226,QChem PBE0/def2-SVP DFT,-0.188,-0.097,0.091,1.4196258846,0.515740286,42.3633640477
716,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.162,-0.116,0.046,-3.03881474042,-0.191755711,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.077,0.145,0.00939388084948,1.440927359,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
717,QChem B3LYP/def2-SVP DFT,-0.18,-0.098,0.082,1.27200988068,0.29804921,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.115,0.045,-4.03645801365,-0.24617848,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.077,0.144,0.0131561906239,1.4137159745,0.14322392765,QChem PBE0/def2-SVP DFT,-0.188,-0.098,0.09,1.50142390907,0.515740286,44.8043166441
718,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.161,-0.113,0.048,-3.30333415791,-0.2189670955,232.178091878,QChem M06-2X/def2-SVP DFT,-0.22,-0.075,0.145,0.00903908086301,1.38650459,0.100334559226,QChem PBE0/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771
719,QChem B3LYP/def2-SVP DFT,-0.18,-0.098,0.082,1.27200988068,0.29804921,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.116,0.045,-3.59028736938,-0.2189670955,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.077,0.144,0.0131561906239,1.4137159745,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
720,QChem B3LYP/def2-SVP DFT,-0.181,-0.098,0.083,1.32181214158,0.3252605945,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.115,0.047,-2.94820780248,-0.191755711,236.623226078,QChem M06-2X/def2-SVP DFT,-0.221,-0.077,0.144,0.0131561906239,1.4137159745,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
721,QChem B3LYP/def2-SVP DFT,-0.18,-0.098,0.082,1.27200988068,0.29804921,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.115,0.046,-3.47004234713,-0.2189670955,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.077,0.144,0.0131561906239,1.4137159745,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
722,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.08,0.144,0.0139158867045,1.495350128,0.14322392765,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
723,QChem B3LYP/def2-SVP DFT,-0.18,-0.098,0.082,1.27200988068,0.29804921,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.114,0.047,-3.36657769447,-0.2189670955,236.623226078,QChem M06-2X/def2-SVP DFT,-0.221,-0.076,0.145,0.00921648085625,1.4137159745,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
724,QChem B3LYP/def2-SVP DFT,-0.181,-0.098,0.083,1.32181214158,0.3252605945,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.115,0.047,-2.94820780248,-0.191755711,236.623226078,QChem M06-2X/def2-SVP DFT,-0.222,-0.076,0.146,0.00593582209635,1.440927359,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
725,QChem B3LYP/def2-SVP DFT,-0.181,-0.1,0.081,1.45345036656,0.3252605945,68.7727422076,QChem BP86/def2-SVP DFT,-0.161,-0.117,0.044,-3.71249635084,-0.2189670955,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285
726,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.116,0.045,-3.59028736938,-0.2189670955,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
727,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.161,-0.115,0.046,-3.47004234713,-0.2189670955,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.077,0.144,0.0131561906239,1.4137159745,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
728,QChem B3LYP/def2-SVP DFT,-0.181,-0.099,0.082,1.38814221316,0.3252605945,65.6825638976,QChem BP86/def2-SVP DFT,-0.162,-0.116,0.046,-3.03881474042,-0.191755711,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.078,0.144,0.0134094226507,1.440927359,0.14322392765,QChem PBE0/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477
729,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.157,-0.118,0.039,-6.25374857621,-0.3278126335,293.604236249,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
730,QChem B3LYP/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem BP86/def2-SVP DFT,-0.206,-0.096,0.11,0.818678775458,1.005545207,12.5302437172,QChem M06-2X/def2-SVP DFT,-0.276,-0.037,0.239,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.067,0.172,0.0,1.9035208955,0.0
731,QChem B3LYP/def2-SVP DFT,-0.227,-0.068,0.159,1.84627925903e-14,1.5769842815,1.80184576579e-13,QChem BP86/def2-SVP DFT,-0.204,-0.094,0.11,0.774369712502,0.951122438,12.5302437172,QChem M06-2X/def2-SVP DFT,-0.274,-0.035,0.239,0.0,2.855919353,0.0,QChem PBE0/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0
732,QChem B3LYP/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem BP86/def2-SVP DFT,-0.206,-0.099,0.107,1.01244855907,1.005545207,15.4959766597,QChem M06-2X/def2-SVP DFT,-0.276,-0.04,0.236,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.069,0.17,0.0,1.9035208955,0.0
733,QChem B3LYP/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem BP86/def2-SVP DFT,-0.205,-0.097,0.108,0.91560311055,0.9783338225,14.4034914319,QChem M06-2X/def2-SVP DFT,-0.275,-0.039,0.236,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.238,-0.068,0.17,0.0,1.876309511,0.0
734,QChem B3LYP/def2-SVP DFT,-0.208,-0.094,0.114,0.605663281189,1.059967976,8.79399243658,QChem BP86/def2-SVP DFT,-0.189,-0.116,0.073,3.42858990576,0.5429516705,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.25,-0.066,0.184,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.217,-0.091,0.126,0.305408989362,1.3048704365,3.60215180532
735,QChem B3LYP/def2-SVP DFT,-0.209,-0.095,0.114,0.621211804158,1.0871793605,8.79399243658,QChem BP86/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem M06-2X/def2-SVP DFT,-0.25,-0.067,0.183,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.218,-0.093,0.125,0.341124671325,1.332081821,3.94121217694
736,QChem B3LYP/def2-SVP DFT,-0.211,-0.097,0.114,0.652308850098,1.1416021295,8.79399243658,QChem BP86/def2-SVP DFT,-0.191,-0.119,0.072,3.91581938815,0.5973744395,100.884304316,QChem M06-2X/def2-SVP DFT,-0.252,-0.069,0.183,0.0,2.257268894,0.0,QChem PBE0/def2-SVP DFT,-0.219,-0.094,0.125,0.348093068046,1.3592932055,3.94121217694
737,QChem B3LYP/def2-SVP DFT,-0.209,-0.094,0.115,0.577534375731,1.0871793605,8.17568645354,QChem BP86/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem M06-2X/def2-SVP DFT,-0.251,-0.067,0.184,0.0,2.2300575095,0.0,QChem PBE0/def2-SVP DFT,-0.218,-0.092,0.126,0.311777898648,1.332081821,3.60215180532
738,QChem B3LYP/def2-SVP DFT,-0.208,-0.094,0.114,0.605663281189,1.059967976,8.79399243658,QChem BP86/def2-SVP DFT,-0.189,-0.116,0.073,3.42858990576,0.5429516705,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.25,-0.066,0.184,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.217,-0.091,0.126,0.305408989362,1.3048704365,3.60215180532
739,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
740,QChem B3LYP/def2-SVP DFT,-0.189,-0.091,0.098,0.994182719182,0.5429516705,28.1807549529,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.068,0.163,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
741,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
742,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
743,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
744,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
745,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
746,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
747,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
748,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
749,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
750,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
751,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
752,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
753,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
754,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
755,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
756,QChem B3LYP/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976,QChem BP86/def2-SVP DFT,-0.18,-0.131,0.049,4.43829607862,0.29804921,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.089,0.143,0.0242257291365,1.713041204,0.217648979454,QChem PBE0/def2-SVP DFT,-0.203,-0.112,0.091,2.54315608499,0.9239110535,42.3633640477
757,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
758,QChem B3LYP/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034,QChem BP86/def2-SVP DFT,-0.179,-0.13,0.049,4.0330872169,0.2708378255,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.202,-0.11,0.092,2.34988813498,0.896699669,40.3318149771
759,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
760,QChem B3LYP/def2-SVP DFT,-0.195,-0.112,0.083,2.86997612582,0.7062199775,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.131,0.05,4.71936225466,0.3252605945,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.089,0.145,0.0115226807683,1.767463973,0.100334559226,QChem PBE0/def2-SVP DFT,-0.204,-0.111,0.093,2.3418358545,0.951122438,37.8937522075
761,QChem B3LYP/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076,QChem BP86/def2-SVP DFT,-0.18,-0.132,0.048,4.49636569313,0.29804921,232.178091878,QChem M06-2X/def2-SVP DFT,-0.232,-0.09,0.142,0.0323861500155,1.713041204,0.29096389461,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
762,QChem B3LYP/def2-SVP DFT,-0.193,-0.11,0.083,2.64880984236,0.6517972085,62.5440316034,QChem BP86/def2-SVP DFT,-0.179,-0.129,0.05,3.92971614887,0.2708378255,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.202,-0.109,0.093,2.20783713188,0.896699669,37.8937522075
763,QChem B3LYP/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.203,-0.111,0.092,2.42119819763,0.9239110535,40.3318149771
764,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.086,0.143,0.0230712636827,1.6314070505,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
765,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.177,-0.129,0.048,3.2648341377,0.2164150565,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
766,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
767,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
768,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.177,-0.129,0.048,3.2648341377,0.2164150565,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.087,0.142,0.0308428036351,1.6314070505,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
769,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
770,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
771,QChem B3LYP/def2-SVP DFT,-0.193,-0.11,0.083,2.64880984236,0.6517972085,62.5440316034,QChem BP86/def2-SVP DFT,-0.179,-0.129,0.05,3.92971614887,0.2708378255,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.202,-0.109,0.093,2.20783713188,0.896699669,37.8937522075
772,QChem B3LYP/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976,QChem BP86/def2-SVP DFT,-0.179,-0.13,0.049,4.0330872169,0.2708378255,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.202,-0.11,0.092,2.34988813498,0.896699669,40.3318149771
773,QChem B3LYP/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076,QChem BP86/def2-SVP DFT,-0.18,-0.132,0.048,4.49636569313,0.29804921,232.178091878,QChem M06-2X/def2-SVP DFT,-0.233,-0.09,0.143,0.0246105509544,1.7402525885,0.217648979454,QChem PBE0/def2-SVP DFT,-0.203,-0.112,0.091,2.54315608499,0.9239110535,42.3633640477
774,QChem B3LYP/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722,QChem BP86/def2-SVP DFT,-0.179,-0.132,0.047,4.16408036132,0.2708378255,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.091,0.14,0.0528862684895,1.6858298195,0.482810583092,QChem PBE0/def2-SVP DFT,-0.202,-0.113,0.089,2.73215027064,0.896699669,46.8926914285
775,QChem B3LYP/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976,QChem BP86/def2-SVP DFT,-0.179,-0.13,0.049,4.0330872169,0.2708378255,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.088,0.143,0.0238409073185,1.6858298195,0.217648979454,QChem PBE0/def2-SVP DFT,-0.202,-0.11,0.092,2.34988813498,0.896699669,40.3318149771
776,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.071,0.156,5.08625424139e-09,1.5769842815,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536
777,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
778,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
779,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
780,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
781,QChem B3LYP/def2-SVP DFT,-0.185,-0.096,0.089,1.32267606246,0.4341061325,46.8926914285,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.071,0.154,6.03652905577e-07,1.5225615125,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
782,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.119,0.05,-0.0185143800581,-0.0012760195,223.305515752,QChem M06-2X/def2-SVP DFT,-0.224,-0.072,0.152,2.25867849677e-05,1.495350128,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
783,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.071,0.153,4.55441974466e-06,1.495350128,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
784,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
785,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.072,0.152,2.25867849677e-05,1.495350128,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
786,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
787,QChem B3LYP/def2-SVP DFT,-0.179,-0.097,0.082,1.1558775482,0.2708378255,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.218,-0.074,0.144,0.0123964945433,1.332081821,0.14322392765,QChem PBE0/def2-SVP DFT,-0.188,-0.097,0.091,1.4196258846,0.515740286,42.3633640477
788,QChem B3LYP/def2-SVP DFT,-0.179,-0.097,0.082,1.1558775482,0.2708378255,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.118,0.047,-1.69309812652,-0.1101215575,236.623226078,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.188,-0.097,0.091,1.4196258846,0.515740286,42.3633640477
789,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.166,-0.118,0.048,-1.25078156553,-0.082910173,232.178091878,QChem M06-2X/def2-SVP DFT,-0.219,-0.073,0.146,0.00559953462902,1.3592932055,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075
790,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.162,-0.122,0.04,-3.59775248901,-0.191755711,288.755697568,QChem M06-2X/def2-SVP DFT,-0.216,-0.084,0.132,0.167411126478,1.277659052,2.01658684455,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
791,QChem B3LYP/def2-SVP DFT,-0.177,-0.103,0.074,1.30723469971,0.2164150565,92.9637603056,QChem BP86/def2-SVP DFT,-0.161,-0.12,0.041,-4.06885748423,-0.2189670955,285.983652168,QChem M06-2X/def2-SVP DFT,-0.216,-0.083,0.133,0.15041663529,1.277659052,1.81187603421,QChem PBE0/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034
792,QChem B3LYP/def2-SVP DFT,-0.176,-0.103,0.073,1.19476895495,0.189203672,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.121,0.04,-4.10829700319,-0.2189670955,288.755697568,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
793,QChem B3LYP/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem BP86/def2-SVP DFT,-0.161,-0.122,0.039,-4.17728001237,-0.2189670955,293.604236249,QChem M06-2X/def2-SVP DFT,-0.215,-0.085,0.13,0.200118879591,1.2504476675,2.46303242457,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
794,QChem B3LYP/def2-SVP DFT,-0.176,-0.105,0.071,1.29363830995,0.189203672,105.227897902,QChem BP86/def2-SVP DFT,-0.161,-0.122,0.039,-4.17728001237,-0.2189670955,293.604236249,QChem M06-2X/def2-SVP DFT,-0.215,-0.084,0.131,0.181697588991,1.2504476675,2.23630601004,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
795,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.122,0.04,-3.59775248901,-0.191755711,288.755697568,QChem M06-2X/def2-SVP DFT,-0.216,-0.085,0.131,0.185651567302,1.277659052,2.23630601004,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
796,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.122,0.04,-3.59775248901,-0.191755711,288.755697568,QChem M06-2X/def2-SVP DFT,-0.215,-0.085,0.13,0.200118879591,1.2504476675,2.46303242457,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
797,QChem B3LYP/def2-SVP DFT,-0.177,-0.103,0.074,1.30723469971,0.2164150565,92.9637603056,QChem BP86/def2-SVP DFT,-0.161,-0.121,0.04,-4.10829700319,-0.2189670955,288.755697568,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
798,QChem B3LYP/def2-SVP DFT,-0.176,-0.103,0.073,1.19476895495,0.189203672,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.12,0.041,-4.06885748423,-0.2189670955,285.983652168,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
799,QChem B3LYP/def2-SVP DFT,-0.176,-0.103,0.073,1.19476895495,0.189203672,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
800,QChem B3LYP/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem BP86/def2-SVP DFT,-0.161,-0.122,0.039,-4.17728001237,-0.2189670955,293.604236249,QChem M06-2X/def2-SVP DFT,-0.215,-0.084,0.131,0.181697588991,1.2504476675,2.23630601004,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
801,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.121,0.04,-4.10829700319,-0.2189670955,288.755697568,QChem M06-2X/def2-SVP DFT,-0.216,-0.084,0.132,0.167411126478,1.277659052,2.01658684455,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
802,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.122,0.04,-3.59775248901,-0.191755711,288.755697568,QChem M06-2X/def2-SVP DFT,-0.216,-0.085,0.131,0.185651567302,1.277659052,2.23630601004,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
803,QChem B3LYP/def2-SVP DFT,-0.176,-0.103,0.073,1.19476895495,0.189203672,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.121,0.04,-4.10829700319,-0.2189670955,288.755697568,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
804,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.122,0.04,-3.59775248901,-0.191755711,288.755697568,QChem M06-2X/def2-SVP DFT,-0.216,-0.084,0.132,0.167411126478,1.277659052,2.01658684455,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
805,QChem B3LYP/def2-SVP DFT,-0.177,-0.103,0.074,1.30723469971,0.2164150565,92.9637603056,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
806,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.216,-0.084,0.132,0.167411126478,1.277659052,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
807,QChem B3LYP/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem BP86/def2-SVP DFT,-0.161,-0.122,0.039,-4.17728001237,-0.2189670955,293.604236249,QChem M06-2X/def2-SVP DFT,-0.215,-0.084,0.131,0.181697588991,1.2504476675,2.23630601004,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
808,QChem B3LYP/def2-SVP DFT,-0.176,-0.103,0.073,1.19476895495,0.189203672,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.12,0.041,-4.06885748423,-0.2189670955,285.983652168,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034
809,QChem B3LYP/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787,QChem BP86/def2-SVP DFT,-0.177,-0.111,0.066,1.80882536197,0.2164150565,128.634289942,QChem M06-2X/def2-SVP DFT,-0.238,-0.065,0.173,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.089,0.116,0.490095013501,0.9783338225,7.7097590063
810,QChem B3LYP/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208,QChem BP86/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem M06-2X/def2-SVP DFT,-0.236,-0.066,0.17,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.09,0.114,0.54346918931,0.951122438,8.79399243658
811,QChem B3LYP/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.089,0.115,0.505257847446,0.951122438,8.17568645354
812,QChem B3LYP/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.236,-0.064,0.172,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
813,QChem B3LYP/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.061,0.168,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.085,0.112,0.519205009411,0.7606427465,10.5052340583
814,QChem B3LYP/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.089,0.115,0.505257847446,0.951122438,8.17568645354
815,QChem B3LYP/def2-SVP DFT,-0.196,-0.092,0.104,0.90312654882,0.733431362,18.951200208,QChem BP86/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.067,0.17,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.091,0.114,0.55901771228,0.9783338225,8.79399243658
816,QChem B3LYP/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.064,0.173,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
817,QChem B3LYP/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589,QChem BP86/def2-SVP DFT,-0.177,-0.111,0.066,1.80882536197,0.2164150565,128.634289942,QChem M06-2X/def2-SVP DFT,-0.238,-0.065,0.173,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.089,0.116,0.490095013501,0.9783338225,7.7097590063
818,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.065,0.17,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.089,0.113,0.56977729417,0.896699669,9.7792537715
819,QChem B3LYP/def2-SVP DFT,-0.189,-0.087,0.102,0.759261457614,0.5429516705,21.5217591991,QChem BP86/def2-SVP DFT,-0.169,-0.108,0.061,-0.0127843823117,-0.0012760195,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.062,0.169,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.086,0.112,0.537779152411,0.787854131,10.5052340583
820,QChem B3LYP/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.064,0.173,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.089,0.115,0.505257847446,0.951122438,8.17568645354
821,QChem B3LYP/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.236,-0.064,0.172,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
822,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172
823,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
824,QChem B3LYP/def2-SVP DFT,-0.193,-0.089,0.104,0.80260457071,0.6517972085,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.11,0.064,1.21389747278,0.134780903,138.612128574,QChem M06-2X/def2-SVP DFT,-0.236,-0.064,0.172,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.088,0.115,0.490802541789,0.9239110535,8.17568645354
825,QChem B3LYP/def2-SVP DFT,-0.191,-0.09,0.101,0.905881930756,0.5973744395,23.3384789536,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.065,0.168,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.089,0.112,0.593501581411,0.8694882845,10.5052340583
826,QChem B3LYP/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536,QChem BP86/def2-SVP DFT,-0.168,-0.108,0.06,-0.296747543208,-0.028487404,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.062,0.167,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.086,0.111,0.567613555994,0.7606427465,11.4846990155
827,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.108,0.061,-0.0127843823117,-0.0012760195,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.087,0.111,0.587919475942,0.787854131,11.4846990155
828,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.172,-0.107,0.065,0.696029922057,0.080358134,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.084,0.117,0.404328952947,0.8694882845,7.15679691564
829,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.172,-0.107,0.065,0.696029922057,0.080358134,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.084,0.117,0.404328952947,0.8694882845,7.15679691564
830,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.172,-0.107,0.065,0.696029922057,0.080358134,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.084,0.117,0.404328952947,0.8694882845,7.15679691564
831,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
832,QChem B3LYP/def2-SVP DFT,-0.183,-0.082,0.101,0.575766681098,0.3796833635,23.3384789536,QChem BP86/def2-SVP DFT,-0.165,-0.103,0.062,-1.06244791449,-0.1101215575,148.485104985,QChem M06-2X/def2-SVP DFT,-0.224,-0.057,0.167,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.081,0.111,0.466083956253,0.624585824,11.4846990155
833,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.172,-0.107,0.065,0.696029922057,0.080358134,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.084,0.117,0.404328952947,0.8694882845,7.15679691564
834,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.172,-0.107,0.065,0.696029922057,0.080358134,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.084,0.117,0.404328952947,0.8694882845,7.15679691564
835,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.171,-0.105,0.066,0.444207487023,0.0531467495,128.634289942,QChem M06-2X/def2-SVP DFT,-0.234,-0.057,0.177,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
836,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
837,QChem B3LYP/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
838,QChem B3LYP/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
839,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
840,QChem B3LYP/def2-SVP DFT,-0.183,-0.082,0.101,0.575766681098,0.3796833635,23.3384789536,QChem BP86/def2-SVP DFT,-0.165,-0.103,0.062,-1.06244791449,-0.1101215575,148.485104985,QChem M06-2X/def2-SVP DFT,-0.224,-0.057,0.167,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.081,0.111,0.466083956253,0.624585824,11.4846990155
841,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
842,QChem B3LYP/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536,QChem BP86/def2-SVP DFT,-0.166,-0.105,0.061,-0.830673315856,-0.082910173,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
843,QChem B3LYP/def2-SVP DFT,-0.183,-0.082,0.101,0.575766681098,0.3796833635,23.3384789536,QChem BP86/def2-SVP DFT,-0.165,-0.103,0.062,-1.06244791449,-0.1101215575,148.485104985,QChem M06-2X/def2-SVP DFT,-0.224,-0.057,0.167,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.081,0.111,0.466083956253,0.624585824,11.4846990155
844,QChem B3LYP/def2-SVP DFT,-0.196,-0.089,0.107,0.738466575607,0.733431362,15.4959766597,QChem BP86/def2-SVP DFT,-0.177,-0.11,0.067,1.74520336735,0.2164150565,124.10982325,QChem M06-2X/def2-SVP DFT,-0.238,-0.064,0.174,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.088,0.118,0.441355742368,1.005545207,6.75514644285
845,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172
846,QChem B3LYP/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536,QChem BP86/def2-SVP DFT,-0.176,-0.113,0.063,1.76800038279,0.189203672,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.069,0.166,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.092,0.111,0.689449075683,0.9239110535,11.4846990155
847,QChem B3LYP/def2-SVP DFT,-0.189,-0.087,0.102,0.759261457614,0.5429516705,21.5217591991,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.062,0.169,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.086,0.112,0.537779152411,0.787854131,10.5052340583
848,QChem B3LYP/def2-SVP DFT,-0.192,-0.088,0.104,0.769097244673,0.624585824,18.951200208,QChem BP86/def2-SVP DFT,-0.173,-0.109,0.064,0.968819497038,0.1075695185,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.064,0.17,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.087,0.114,0.496823620401,0.8694882845,8.79399243658
849,QChem B3LYP/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536,QChem BP86/def2-SVP DFT,-0.176,-0.113,0.063,1.76800038279,0.189203672,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.069,0.166,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.092,0.111,0.689449075683,0.9239110535,11.4846990155
850,QChem B3LYP/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589,QChem BP86/def2-SVP DFT,-0.177,-0.111,0.066,1.80882536197,0.2164150565,128.634289942,QChem M06-2X/def2-SVP DFT,-0.238,-0.065,0.173,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.088,0.118,0.441355742368,1.005545207,6.75514644285
851,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.173,-0.111,0.062,1.03782595513,0.1075695185,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.068,0.163,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.091,0.109,0.744339925465,0.8422769,13.6007861402
852,QChem B3LYP/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045,QChem BP86/def2-SVP DFT,-0.174,-0.113,0.061,1.35036384026,0.134780903,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.069,0.164,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.091,0.11,0.707906118068,0.8694882845,12.5302437172
853,QChem B3LYP/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536,QChem BP86/def2-SVP DFT,-0.169,-0.108,0.061,-0.0127843823117,-0.0012760195,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.062,0.168,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.086,0.112,0.537779152411,0.787854131,10.5052340583
854,QChem B3LYP/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045,QChem BP86/def2-SVP DFT,-0.174,-0.113,0.061,1.35036384026,0.134780903,154.194905621,QChem M06-2X/def2-SVP DFT,-0.234,-0.069,0.165,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.092,0.11,0.730060649546,0.896699669,12.5302437172
855,QChem B3LYP/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589,QChem BP86/def2-SVP DFT,-0.176,-0.11,0.066,1.58138904948,0.189203672,128.634289942,QChem M06-2X/def2-SVP DFT,-0.237,-0.064,0.173,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
856,QChem B3LYP/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536,QChem BP86/def2-SVP DFT,-0.176,-0.113,0.063,1.76800038279,0.189203672,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.069,0.166,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.092,0.111,0.689449075683,0.9239110535,11.4846990155
857,QChem B3LYP/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589,QChem BP86/def2-SVP DFT,-0.176,-0.11,0.066,1.58138904948,0.189203672,128.634289942,QChem M06-2X/def2-SVP DFT,-0.237,-0.064,0.173,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.088,0.117,0.454944243799,0.9783338225,7.15679691564
858,QChem B3LYP/def2-SVP DFT,-0.196,-0.089,0.107,0.738466575607,0.733431362,15.4959766597,QChem BP86/def2-SVP DFT,-0.177,-0.11,0.067,1.74520336735,0.2164150565,124.10982325,QChem M06-2X/def2-SVP DFT,-0.238,-0.065,0.173,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.088,0.117,0.454944243799,0.9783338225,7.15679691564
859,QChem B3LYP/def2-SVP DFT,-0.192,-0.092,0.1,1.00554820145,0.624585824,24.7775498045,QChem BP86/def2-SVP DFT,-0.173,-0.112,0.061,1.07773419575,0.1075695185,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.068,0.165,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.091,0.11,0.707906118068,0.8694882845,12.5302437172
860,QChem B3LYP/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.112,0.063,1.51372551749,0.1619922875,143.813740162,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.091,0.111,0.669143155735,0.896699669,11.4846990155
861,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.137,0.041,4.52707867159,0.243626441,285.983652168,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.202,-0.116,0.086,3.16277257168,0.896699669,54.2835874937
862,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
863,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
864,QChem B3LYP/def2-SVP DFT,-0.194,-0.117,0.077,3.61030897672,0.679008593,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
865,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
866,QChem B3LYP/def2-SVP DFT,-0.194,-0.117,0.077,3.61030897672,0.679008593,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.116,0.087,3.10675315031,0.9239110535,51.7516465031
867,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.116,0.087,3.10675315031,0.9239110535,51.7516465031
868,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
869,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
870,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.178,-0.137,0.041,4.52707867159,0.243626441,285.983652168,QChem M06-2X/def2-SVP DFT,-0.232,-0.093,0.139,0.071938832077,1.713041204,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.116,0.086,3.16277257168,0.896699669,54.2835874937
871,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.116,0.087,3.10675315031,0.9239110535,51.7516465031
872,QChem B3LYP/def2-SVP DFT,-0.194,-0.117,0.077,3.61030897672,0.679008593,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.234,-0.093,0.141,0.0444660128875,1.767463973,0.387190957843,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
873,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
874,QChem B3LYP/def2-SVP DFT,-0.194,-0.117,0.077,3.61030897672,0.679008593,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.116,0.087,3.10675315031,0.9239110535,51.7516465031
875,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.116,0.087,3.10675315031,0.9239110535,51.7516465031
876,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.093,0.14,0.0545935684435,1.7402525885,0.482810583092,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
877,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
878,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
879,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
880,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
881,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
882,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
883,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
884,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
885,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
886,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
887,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
888,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
889,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
890,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
891,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
892,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
893,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
894,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.136,0.041,4.02143536831,0.2164150565,285.983652168,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
895,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
896,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
897,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
898,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
899,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
900,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.096,0.137,0.114705870252,1.7402525885,1.01442733419,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
901,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.096,0.137,0.114705870252,1.7402525885,1.01442733419,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
902,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
903,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
904,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.203,-0.118,0.085,3.44147698572,0.9239110535,57.3274063941
905,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
906,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.233,-0.096,0.137,0.114705870252,1.7402525885,1.01442733419,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
907,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.203,-0.117,0.086,3.25875054904,0.9239110535,54.2835874937
908,QChem B3LYP/def2-SVP DFT,-0.194,-0.118,0.076,3.77113310156,0.679008593,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.137,0.04,4.06041522373,0.2164150565,288.755697568,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.118,0.084,3.48988329636,0.896699669,59.8978842035
909,QChem B3LYP/def2-SVP DFT,-0.165,-0.071,0.094,-0.257816924583,-0.1101215575,36.0318586839,QChem BP86/def2-SVP DFT,-0.148,-0.092,0.056,-6.82958563129,-0.572715094,183.528414492,QChem M06-2X/def2-SVP DFT,-0.205,-0.047,0.158,7.81899566957e-13,0.9783338225,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.174,-0.07,0.104,0.165965376012,0.134780903,18.951200208
910,QChem B3LYP/def2-SVP DFT,-0.164,-0.071,0.093,-0.338138597861,-0.137332942,37.8937522075,QChem BP86/def2-SVP DFT,-0.148,-0.092,0.056,-6.82958563129,-0.572715094,183.528414492,QChem M06-2X/def2-SVP DFT,-0.205,-0.048,0.157,7.63474601758e-11,0.9783338225,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.173,-0.07,0.103,0.14121386057,0.1075695185,20.2039222554
911,QChem B3LYP/def2-SVP DFT,-0.165,-0.071,0.094,-0.257816924583,-0.1101215575,36.0318586839,QChem BP86/def2-SVP DFT,-0.148,-0.092,0.056,-6.82958563129,-0.572715094,183.528414492,QChem M06-2X/def2-SVP DFT,-0.206,-0.047,0.159,1.1772579355899999e-14,1.005545207,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.174,-0.07,0.104,0.165965376012,0.134780903,18.951200208
912,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
913,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
914,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
915,QChem B3LYP/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.204,-0.102,0.102,1.33004583627,0.951122438,21.5217591991
916,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
917,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
918,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
919,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
920,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
921,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
922,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
923,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
924,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
925,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
926,QChem B3LYP/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
927,QChem B3LYP/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.235,-0.08,0.155,5.45692757647e-08,1.7946753575,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.204,-0.102,0.102,1.33004583627,0.951122438,21.5217591991
928,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
929,QChem B3LYP/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
930,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
931,QChem B3LYP/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
932,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
933,QChem B3LYP/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.113,0.093,2.47583457711,1.005545207,37.8937522075
934,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
935,QChem B3LYP/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.088,0.15,0.000361082434262,1.876309511,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.113,0.093,2.47583457711,1.005545207,37.8937522075
936,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
937,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
938,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.205,-0.112,0.093,2.4088352158,0.9783338225,37.8937522075
939,QChem B3LYP/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.088,0.15,0.000361082434262,1.876309511,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.113,0.093,2.47583457711,1.005545207,37.8937522075
940,QChem B3LYP/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
941,QChem B3LYP/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.087,0.15,0.000355845796652,1.8490981265,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
942,QChem B3LYP/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.087,0.151,0.00010378139137,1.876309511,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.206,-0.112,0.094,2.35418548996,1.005545207,36.0318586839
943,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
944,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.06,0.173,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
945,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
946,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
947,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.232,-0.06,0.172,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
948,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
949,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
950,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.06,0.173,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
951,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.059,0.174,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
952,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
953,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.06,0.173,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
954,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.06,0.171,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
955,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.06,0.173,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
956,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.173,-0.112,0.061,1.07773419575,0.1075695185,154.194905621,QChem M06-2X/def2-SVP DFT,-0.232,-0.06,0.172,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
957,QChem B3LYP/def2-SVP DFT,-0.192,-0.088,0.104,0.769097244673,0.624585824,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.233,-0.06,0.173,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
958,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
959,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
960,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
961,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.121,0.05,0.771131725728,0.0531467495,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
962,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
963,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045
964,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
965,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
966,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
967,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
968,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
969,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
970,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
971,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
972,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
973,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
974,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
975,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.111,0.087,2.64924669339,0.787854131,51.7516465031
976,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
977,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
978,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
979,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
980,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.087,0.142,0.0308428036351,1.6314070505,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.109,0.088,2.43600637121,0.7606427465,49.2884633879
981,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.17,-0.13,0.04,0.486603624453,0.025935365,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.087,0.142,0.0308428036351,1.6314070505,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
982,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
983,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
984,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
985,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
986,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
987,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.078,0.154,6.79172757014e-07,1.713041204,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
988,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.1,0.098,1.44261635949,0.787854131,28.1807549529
989,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
990,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
991,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
992,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.2,-0.1,0.1,1.35601864367,0.8422769,24.7775498045
993,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
994,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
995,QChem B3LYP/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
996,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
997,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.077,0.153,5.05168950587e-06,1.658618435,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
998,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
999,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.078,0.154,6.79172757014e-07,1.713041204,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.101,0.1,1.39982744895,0.8694882845,24.7775498045
1000,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.174,-0.121,0.053,1.77444689107,0.134780903,202.619962665,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.2,-0.1,0.1,1.35601864367,0.8422769,24.7775498045
1001,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1002,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1003,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1004,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1005,QChem B3LYP/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1006,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1007,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1008,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1009,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.1,0.098,1.44261635949,0.787854131,28.1807549529
1010,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
1011,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1012,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
1013,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1014,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1015,QChem B3LYP/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1016,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1017,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.198,-0.102,0.096,1.63866839469,0.787854131,32.0105287702
1018,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1019,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1020,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
1021,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
1022,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.077,0.154,6.68384206808e-07,1.6858298195,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
1023,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.198,-0.102,0.096,1.63866839469,0.787854131,32.0105287702
1024,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1025,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.121,0.045,-1.35943414802,-0.082910173,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1026,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1027,QChem B3LYP/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1028,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1029,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1030,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1031,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1032,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.121,0.045,-1.35943414802,-0.082910173,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1033,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.121,0.045,-1.35943414802,-0.082910173,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1034,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1035,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1036,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1037,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1038,QChem B3LYP/def2-SVP DFT,-0.182,-0.101,0.081,1.57504639585,0.352471979,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.12,0.045,-1.80560479229,-0.1101215575,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.08,0.141,0.035566389868,1.4137159745,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477
1039,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.098,0.112,0.760668868411,1.114390745,10.5052340583
1040,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1041,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1042,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1043,QChem B3LYP/def2-SVP DFT,-0.202,-0.099,0.103,1.17715895541,0.896699669,20.2039222554,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1044,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.073,0.169,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.098,0.112,0.760668868411,1.114390745,10.5052340583
1045,QChem B3LYP/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208,QChem BP86/def2-SVP DFT,-0.183,-0.12,0.063,3.5479244399,0.3796833635,143.813740162,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1046,QChem B3LYP/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208,QChem BP86/def2-SVP DFT,-0.183,-0.12,0.063,3.5479244399,0.3796833635,143.813740162,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1047,QChem B3LYP/def2-SVP DFT,-0.201,-0.099,0.102,1.21588896054,0.8694882845,21.5217591991,QChem BP86/def2-SVP DFT,-0.183,-0.121,0.062,3.66316829214,0.3796833635,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.097,0.113,0.708101681405,1.114390745,9.7792537715
1048,QChem B3LYP/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208,QChem BP86/def2-SVP DFT,-0.183,-0.12,0.063,3.5479244399,0.3796833635,143.813740162,QChem M06-2X/def2-SVP DFT,-0.242,-0.072,0.17,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.096,0.114,0.636760327128,1.114390745,8.79399243658
1049,QChem B3LYP/def2-SVP DFT,-0.175,-0.091,0.084,0.63046100922,0.1619922875,59.8978842035,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.215,-0.068,0.147,0.00249265437583,1.2504476675,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075
1050,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
1051,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075
1052,QChem B3LYP/def2-SVP DFT,-0.174,-0.091,0.083,0.547730149459,0.134780903,62.5440316034,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1053,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1054,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.113,0.046,-4.33249756053,-0.2733898645,243.895341003,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
1055,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.113,0.046,-4.33249756053,-0.2733898645,243.895341003,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
1056,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
1057,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.113,0.047,-3.78494758646,-0.24617848,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1058,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
1059,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1060,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1061,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1062,QChem B3LYP/def2-SVP DFT,-0.175,-0.091,0.084,0.63046100922,0.1619922875,59.8978842035,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.215,-0.068,0.147,0.00249265437583,1.2504476675,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1063,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
1064,QChem B3LYP/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536,QChem BP86/def2-SVP DFT,-0.179,-0.118,0.061,2.71351206283,0.2708378255,154.194905621,QChem M06-2X/def2-SVP DFT,-0.239,-0.07,0.169,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.095,0.112,0.704946439411,1.0327565915,10.5052340583
1065,QChem B3LYP/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.237,-0.068,0.169,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.093,0.112,0.667798153411,0.9783338225,10.5052340583
1066,QChem B3LYP/def2-SVP DFT,-0.186,-0.092,0.094,1.08003797067,0.461317517,36.0318586839,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.067,0.161,3.25160944573e-19,1.604195666,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
1067,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.229,-0.066,0.163,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
1068,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.166,-0.113,0.053,-1.09154706226,-0.082910173,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.194,-0.09,0.104,0.836111896747,0.679008593,18.951200208
1069,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.115,0.054,-0.0162250559207,-0.0012760195,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.068,0.162,6.778503063650002e-22,1.658618435,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
1070,QChem B3LYP/def2-SVP DFT,-0.188,-0.091,0.097,1.00773014765,0.515740286,30.0718939897,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.09,0.107,0.765864773953,0.7606427465,15.4959766597
1071,QChem B3LYP/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.232,-0.066,0.166,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.091,0.109,0.744339925465,0.8422769,13.6007861402
1072,QChem B3LYP/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
1073,QChem B3LYP/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045,QChem BP86/def2-SVP DFT,-0.177,-0.117,0.06,2.25435200517,0.2164150565,160.317836957,QChem M06-2X/def2-SVP DFT,-0.237,-0.069,0.168,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.094,0.111,0.730060915579,0.9783338225,11.4846990155
1074,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.115,0.054,-0.0162250559207,-0.0012760195,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.067,0.163,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
1075,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.166,-0.113,0.053,-1.09154706226,-0.082910173,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.194,-0.09,0.104,0.836111896747,0.679008593,18.951200208
1076,QChem B3LYP/def2-SVP DFT,-0.187,-0.092,0.095,1.0794179512,0.4885289015,34.0053274909,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.228,-0.066,0.162,6.556086081770002e-22,1.604195666,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
1077,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.115,0.054,-0.0162250559207,-0.0012760195,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.068,0.162,6.778503063650002e-22,1.658618435,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
1078,QChem B3LYP/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.093,0.109,0.792434607655,0.896699669,13.6007861402
1079,QChem B3LYP/def2-SVP DFT,-0.197,-0.109,0.088,2.43600637121,0.7606427465,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
1080,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
1081,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.18,-0.127,0.053,3.92394235607,0.29804921,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
1082,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
1083,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.126,0.053,3.5656931119,0.2708378255,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
1084,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
1085,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
1086,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
1087,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.107,0.099,1.74109440257,1.005545207,26.6482262065
1088,QChem B3LYP/def2-SVP DFT,-0.197,-0.109,0.088,2.43600637121,0.7606427465,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.107,0.099,1.74109440257,1.005545207,26.6482262065
1089,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.18,-0.127,0.053,3.92394235607,0.29804921,202.619962665,QChem M06-2X/def2-SVP DFT,-0.236,-0.085,0.151,0.000100771189345,1.821886742,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
1090,QChem B3LYP/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
1091,QChem B3LYP/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285,QChem BP86/def2-SVP DFT,-0.179,-0.127,0.052,3.69577158775,0.2708378255,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.084,0.152,2.75190159859e-05,1.821886742,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.106,0.099,1.69397808307,0.9783338225,26.6482262065
1092,QChem B3LYP/def2-SVP DFT,-0.204,-0.103,0.101,1.44231921145,0.951122438,23.3384789536,QChem BP86/def2-SVP DFT,-0.186,-0.124,0.062,4.45077099325,0.461317517,148.485104985,QChem M06-2X/def2-SVP DFT,-0.244,-0.077,0.167,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.101,0.111,0.872202355216,1.168813514,11.4846990155
1093,QChem B3LYP/def2-SVP DFT,-0.204,-0.103,0.101,1.44231921145,0.951122438,23.3384789536,QChem BP86/def2-SVP DFT,-0.186,-0.124,0.062,4.45077099325,0.461317517,148.485104985,QChem M06-2X/def2-SVP DFT,-0.244,-0.077,0.167,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.101,0.112,0.816391297411,1.1960248985,10.5052340583
1094,QChem B3LYP/def2-SVP DFT,-0.205,-0.105,0.1,1.57506267006,0.9783338225,24.7775498045,QChem BP86/def2-SVP DFT,-0.186,-0.126,0.06,4.80545155355,0.461317517,160.317836957,QChem M06-2X/def2-SVP DFT,-0.245,-0.079,0.166,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.103,0.11,0.973760495803,1.1960248985,12.5302437172
1095,QChem B3LYP/def2-SVP DFT,-0.204,-0.103,0.101,1.44231921145,0.951122438,23.3384789536,QChem BP86/def2-SVP DFT,-0.186,-0.124,0.062,4.45077099325,0.461317517,148.485104985,QChem M06-2X/def2-SVP DFT,-0.244,-0.078,0.166,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.101,0.112,0.816391297411,1.1960248985,10.5052340583
1096,QChem B3LYP/def2-SVP DFT,-0.204,-0.104,0.1,1.53125386478,0.951122438,24.7775498045,QChem BP86/def2-SVP DFT,-0.186,-0.125,0.061,4.62191957444,0.461317517,154.194905621,QChem M06-2X/def2-SVP DFT,-0.245,-0.078,0.167,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.102,0.111,0.892508275164,1.1960248985,11.4846990155
1097,QChem B3LYP/def2-SVP DFT,-0.206,-0.106,0.1,1.61887147534,1.005545207,24.7775498045,QChem BP86/def2-SVP DFT,-0.187,-0.127,0.06,5.08890705892,0.4885289015,160.317836957,QChem M06-2X/def2-SVP DFT,-0.247,-0.079,0.168,0.0,2.1212119715,0.0,QChem PBE0/def2-SVP DFT,-0.215,-0.104,0.111,0.933120115061,1.2504476675,11.4846990155
1098,QChem B3LYP/def2-SVP DFT,-0.205,-0.104,0.101,1.48358361766,0.9783338225,23.3384789536,QChem BP86/def2-SVP DFT,-0.186,-0.125,0.061,4.62191957444,0.461317517,154.194905621,QChem M06-2X/def2-SVP DFT,-0.245,-0.078,0.167,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.102,0.111,0.892508275164,1.1960248985,11.4846990155
1099,QChem B3LYP/def2-SVP DFT,-0.206,-0.105,0.101,1.52484802387,1.005545207,23.3384789536,QChem BP86/def2-SVP DFT,-0.187,-0.127,0.06,5.08890705892,0.4885289015,160.317836957,QChem M06-2X/def2-SVP DFT,-0.247,-0.079,0.168,0.0,2.1212119715,0.0,QChem PBE0/def2-SVP DFT,-0.215,-0.104,0.111,0.933120115061,1.2504476675,11.4846990155
1100,QChem B3LYP/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991,QChem BP86/def2-SVP DFT,-0.186,-0.124,0.062,4.45077099325,0.461317517,148.485104985,QChem M06-2X/def2-SVP DFT,-0.245,-0.078,0.167,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.101,0.112,0.816391297411,1.1960248985,10.5052340583
1101,QChem B3LYP/def2-SVP DFT,-0.204,-0.104,0.1,1.53125386478,0.951122438,24.7775498045,QChem BP86/def2-SVP DFT,-0.185,-0.125,0.06,4.52199604817,0.4341061325,160.317836957,QChem M06-2X/def2-SVP DFT,-0.245,-0.078,0.167,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.102,0.111,0.892508275164,1.1960248985,11.4846990155
1102,QChem B3LYP/def2-SVP DFT,-0.204,-0.105,0.099,1.64686176358,0.951122438,26.6482262065,QChem BP86/def2-SVP DFT,-0.185,-0.126,0.059,4.64356611189,0.4341061325,164.627847281,QChem M06-2X/def2-SVP DFT,-0.245,-0.078,0.167,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.103,0.11,0.973760495803,1.1960248985,12.5302437172
1103,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554
1104,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
1105,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.07,0.16,5.854698585680001e-17,1.658618435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
1106,QChem B3LYP/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839,QChem BP86/def2-SVP DFT,-0.172,-0.115,0.057,0.925528500064,0.080358134,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
1107,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
1108,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554
1109,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554
1110,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
1111,QChem B3LYP/def2-SVP DFT,-0.183,-0.093,0.09,1.10533478828,0.3796833635,44.8043166441,QChem BP86/def2-SVP DFT,-0.165,-0.113,0.052,-1.50268568527,-0.1101215575,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.07,0.154,5.92864355372e-07,1.495350128,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.192,-0.093,0.099,1.08146592964,0.624585824,26.6482262065
1112,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.172,-0.114,0.058,0.89198236841,0.080358134,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
1113,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.172,-0.114,0.058,0.89198236841,0.080358134,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
1114,QChem B3LYP/def2-SVP DFT,-0.187,-0.095,0.092,1.28023719526,0.4885289015,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554
1115,QChem B3LYP/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839,QChem BP86/def2-SVP DFT,-0.172,-0.115,0.057,0.925528500064,0.080358134,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
1116,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1117,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1118,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1119,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1120,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1121,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1122,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1123,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1124,QChem B3LYP/def2-SVP DFT,-0.238,-0.146,0.092,4.91705039032,1.876309511,40.3318149771,QChem BP86/def2-SVP DFT,-0.222,-0.165,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.123,0.153,8.8640910085e-06,2.910342122,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.248,-0.146,0.102,3.00434668033,2.148423356,21.5217591991
1125,QChem B3LYP/def2-SVP DFT,-0.206,-0.1,0.106,1.0783570014,1.005545207,16.5047347589,QChem BP86/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942,QChem M06-2X/def2-SVP DFT,-0.249,-0.073,0.176,0.0,2.1756347405,0.0,QChem PBE0/def2-SVP DFT,-0.216,-0.099,0.117,0.594136293642,1.277659052,7.15679691564
1126,QChem B3LYP/def2-SVP DFT,-0.207,-0.099,0.108,0.966536294536,1.0327565915,14.4034914319,QChem BP86/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem M06-2X/def2-SVP DFT,-0.25,-0.072,0.178,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602
1127,QChem B3LYP/def2-SVP DFT,-0.207,-0.099,0.108,0.966536294536,1.0327565915,14.4034914319,QChem BP86/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem M06-2X/def2-SVP DFT,-0.25,-0.072,0.178,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.216,-0.098,0.118,0.560792449174,1.277659052,6.75514644285
1128,QChem B3LYP/def2-SVP DFT,-0.207,-0.1,0.107,1.03984675741,1.0327565915,15.4959766597,QChem BP86/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942,QChem M06-2X/def2-SVP DFT,-0.25,-0.073,0.177,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.216,-0.099,0.117,0.594136293642,1.277659052,7.15679691564
1129,QChem B3LYP/def2-SVP DFT,-0.207,-0.1,0.107,1.03984675741,1.0327565915,15.4959766597,QChem BP86/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942,QChem M06-2X/def2-SVP DFT,-0.25,-0.073,0.177,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.216,-0.099,0.117,0.594136293642,1.277659052,7.15679691564
1130,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.096,0.102,1.10173208481,0.787854131,21.5217591991
1131,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1132,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1133,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1134,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1135,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1136,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1137,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1138,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1139,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1140,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1141,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1142,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1143,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
1144,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1145,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.117,0.057,1.55234524225,0.134780903,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.096,0.104,1.03715585297,0.8422769,18.951200208
1146,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1147,QChem B3LYP/def2-SVP DFT,-0.2,-0.089,0.111,0.628531315838,0.8422769,11.4846990155,QChem BP86/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem M06-2X/def2-SVP DFT,-0.241,-0.063,0.178,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.088,0.121,0.388691458302,1.0871793605,5.50239020185
1148,QChem B3LYP/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155,QChem BP86/def2-SVP DFT,-0.181,-0.109,0.072,2.13209949728,0.3252605945,100.884304316,QChem M06-2X/def2-SVP DFT,-0.241,-0.062,0.179,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.086,0.123,0.331301214188,1.0871793605,4.68996299216
1149,QChem B3LYP/def2-SVP DFT,-0.181,-0.089,0.092,0.85237681937,0.3252605945,40.3318149771,QChem BP86/def2-SVP DFT,-0.166,-0.11,0.056,-0.988697752408,-0.082910173,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991
1150,QChem B3LYP/def2-SVP DFT,-0.178,-0.091,0.087,0.819220865697,0.243626441,51.7516465031,QChem BP86/def2-SVP DFT,-0.163,-0.111,0.052,-2.24532243855,-0.1645443265,210.011652048,QChem M06-2X/def2-SVP DFT,-0.216,-0.069,0.147,0.00254689781073,1.277659052,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.09,0.097,0.954560493728,0.4885289015,30.0718939897
1151,QChem B3LYP/def2-SVP DFT,-0.182,-0.087,0.095,0.778796464774,0.352471979,34.0053274909,QChem BP86/def2-SVP DFT,-0.167,-0.108,0.059,-0.595801319973,-0.0556987885,164.627847281,QChem M06-2X/def2-SVP DFT,-0.222,-0.064,0.158,1.1516114971300002e-12,1.440927359,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589
1152,QChem B3LYP/def2-SVP DFT,-0.179,-0.091,0.088,0.867375218547,0.2708378255,49.2884633879,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.069,0.148,0.00143585791047,1.3048704365,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
1153,QChem B3LYP/def2-SVP DFT,-0.18,-0.088,0.092,0.781066756722,0.29804921,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.109,0.056,-1.31319152346,-0.1101215575,183.528414492,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536
1154,QChem B3LYP/def2-SVP DFT,-0.178,-0.092,0.086,0.859301114932,0.243626441,54.2835874937,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.217,-0.07,0.147,0.00260114124563,1.3048704365,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702
1155,QChem B3LYP/def2-SVP DFT,-0.179,-0.091,0.088,0.867375218547,0.2708378255,49.2884633879,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.068,0.149,0.000665855444688,1.3048704365,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
1156,QChem B3LYP/def2-SVP DFT,-0.176,-0.089,0.087,0.636218282928,0.189203672,51.7516465031,QChem BP86/def2-SVP DFT,-0.16,-0.109,0.051,-3.47575130489,-0.24617848,217.293230097,QChem M06-2X/def2-SVP DFT,-0.214,-0.067,0.147,0.00243841094093,1.223236283,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897
1157,QChem B3LYP/def2-SVP DFT,-0.182,-0.087,0.095,0.778796464774,0.352471979,34.0053274909,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.222,-0.064,0.158,1.1516114971300002e-12,1.440927359,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.191,-0.086,0.105,0.678870218729,0.5973744395,17.4899153787
1158,QChem B3LYP/def2-SVP DFT,-0.179,-0.091,0.088,0.867375218547,0.2708378255,49.2884633879,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.068,0.149,0.000665855444688,1.3048704365,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
1159,QChem B3LYP/def2-SVP DFT,-0.18,-0.089,0.091,0.820409777724,0.29804921,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.109,0.056,-1.31319152346,-0.1101215575,183.528414492,QChem M06-2X/def2-SVP DFT,-0.219,-0.066,0.153,4.14002827699e-06,1.3592932055,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536
1160,QChem B3LYP/def2-SVP DFT,-0.175,-0.089,0.086,0.571367182838,0.1619922875,54.2835874937,QChem BP86/def2-SVP DFT,-0.16,-0.109,0.051,-3.47575130489,-0.24617848,217.293230097,QChem M06-2X/def2-SVP DFT,-0.214,-0.067,0.147,0.00243841094093,1.223236283,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.184,-0.089,0.095,0.899045059345,0.406894748,34.0053274909
1161,QChem B3LYP/def2-SVP DFT,-0.181,-0.087,0.094,0.761501090849,0.3252605945,36.0318586839,QChem BP86/def2-SVP DFT,-0.165,-0.108,0.057,-1.26833009758,-0.1101215575,177.258692052,QChem M06-2X/def2-SVP DFT,-0.22,-0.064,0.156,4.47189926642e-09,1.38650459,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.19,-0.086,0.104,0.7020825926,0.570163055,18.951200208
1162,QChem B3LYP/def2-SVP DFT,-0.182,-0.089,0.093,0.8678499057,0.352471979,37.8937522075,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.221,-0.066,0.155,4.29857447717e-08,1.4137159745,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.191,-0.089,0.102,0.835366041435,0.5973744395,21.5217591991
1163,QChem B3LYP/def2-SVP DFT,-0.182,-0.09,0.092,0.923686882019,0.352471979,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.221,-0.066,0.155,4.29857447717e-08,1.4137159745,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.191,-0.089,0.102,0.835366041435,0.5973744395,21.5217591991
1164,QChem B3LYP/def2-SVP DFT,-0.182,-0.088,0.094,0.825208466813,0.352471979,36.0318586839,QChem BP86/def2-SVP DFT,-0.167,-0.109,0.058,-0.618261460424,-0.0556987885,170.833883502,QChem M06-2X/def2-SVP DFT,-0.222,-0.065,0.157,1.12447450581e-10,1.440927359,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787
1165,QChem B3LYP/def2-SVP DFT,-0.179,-0.091,0.088,0.867375218547,0.2708378255,49.2884633879,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.068,0.149,0.000665855444688,1.3048704365,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
1166,QChem B3LYP/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075,QChem BP86/def2-SVP DFT,-0.168,-0.11,0.058,-0.316212694657,-0.028487404,170.833883502,QChem M06-2X/def2-SVP DFT,-0.222,-0.067,0.155,4.38131398426e-08,1.440927359,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.192,-0.089,0.103,0.819936508911,0.624585824,20.2039222554
1167,QChem B3LYP/def2-SVP DFT,-0.179,-0.091,0.088,0.867375218547,0.2708378255,49.2884633879,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.068,0.149,0.000665855444688,1.3048704365,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
1168,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1169,QChem B3LYP/def2-SVP DFT,-0.186,-0.087,0.099,0.798768012679,0.461317517,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402
1170,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
1171,QChem B3LYP/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.229,-0.063,0.166,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.085,0.111,0.547307636046,0.733431362,11.4846990155
1172,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.168,-0.11,0.058,-0.316212694657,-0.028487404,170.833883502,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597
1173,QChem B3LYP/def2-SVP DFT,-0.186,-0.087,0.099,0.798768012679,0.461317517,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402
1174,QChem B3LYP/def2-SVP DFT,-0.186,-0.087,0.099,0.798768012679,0.461317517,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402
1175,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.064,0.163,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1176,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
1177,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1178,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1179,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.064,0.163,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1180,QChem B3LYP/def2-SVP DFT,-0.185,-0.089,0.096,0.902903178749,0.4341061325,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597
1181,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.064,0.163,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1182,QChem B3LYP/def2-SVP DFT,-0.186,-0.087,0.099,0.798768012679,0.461317517,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.227,-0.064,0.163,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402
1183,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597
1184,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.108,0.067,1.30633002251,0.1619922875,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.062,0.172,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1185,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.176,-0.107,0.069,1.40416949168,0.189203672,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.061,0.174,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
1186,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.063,0.17,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1187,QChem B3LYP/def2-SVP DFT,-0.194,-0.086,0.108,0.635470598627,0.679008593,14.4034914319,QChem BP86/def2-SVP DFT,-0.176,-0.107,0.069,1.40416949168,0.189203672,114.218791119,QChem M06-2X/def2-SVP DFT,-0.236,-0.062,0.174,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.085,0.119,0.392203023398,0.951122438,6.34632190602
1188,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.062,0.171,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1189,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.063,0.17,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1190,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.063,0.17,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1191,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.062,0.171,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1192,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.175,-0.108,0.067,1.30633002251,0.1619922875,124.10982325,QChem M06-2X/def2-SVP DFT,-0.235,-0.062,0.173,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
1193,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.234,-0.062,0.172,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1194,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.062,0.173,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
1195,QChem B3LYP/def2-SVP DFT,-0.193,-0.087,0.106,0.698994016762,0.6517972085,16.5047347589,QChem BP86/def2-SVP DFT,-0.176,-0.108,0.068,1.46466955844,0.189203672,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.063,0.172,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
1196,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.062,0.173,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
1197,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.061,0.173,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.085,0.117,0.41698277566,0.896699669,7.15679691564
1198,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.061,0.173,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.085,0.117,0.41698277566,0.896699669,7.15679691564
1199,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.108,0.067,1.30633002251,0.1619922875,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.062,0.172,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1200,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.061,0.174,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
1201,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.176,-0.107,0.069,1.40416949168,0.189203672,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.062,0.173,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
1202,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.061,0.173,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.085,0.117,0.41698277566,0.896699669,7.15679691564
1203,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.175,-0.108,0.067,1.30633002251,0.1619922875,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.062,0.172,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1204,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839
1205,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839
1206,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839
1207,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839
1208,QChem B3LYP/def2-SVP DFT,-0.193,-0.089,0.104,0.80260457071,0.6517972085,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.113,0.061,1.35036384026,0.134780903,154.194905621,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
1209,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.085,0.117,0.41698277566,0.896699669,7.15679691564
1210,QChem B3LYP/def2-SVP DFT,-0.192,-0.089,0.103,0.819936508911,0.624585824,20.2039222554,QChem BP86/def2-SVP DFT,-0.173,-0.113,0.06,1.12052998367,0.1075695185,160.317836957,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
1211,QChem B3LYP/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319,QChem BP86/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem M06-2X/def2-SVP DFT,-0.237,-0.059,0.178,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.086,0.119,0.403423857694,0.9783338225,6.34632190602
1212,QChem B3LYP/def2-SVP DFT,-0.194,-0.09,0.104,0.836111896747,0.679008593,18.951200208,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.236,-0.061,0.175,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
1213,QChem B3LYP/def2-SVP DFT,-0.194,-0.088,0.106,0.728175784811,0.679008593,16.5047347589,QChem BP86/def2-SVP DFT,-0.175,-0.112,0.063,1.51372551749,0.1619922875,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
1214,QChem B3LYP/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.23,-0.059,0.171,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.087,0.111,0.587919475942,0.787854131,11.4846990155
1215,QChem B3LYP/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.236,-0.06,0.176,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
1216,QChem B3LYP/def2-SVP DFT,-0.187,-0.085,0.102,0.683156873793,0.4885289015,21.5217591991,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.056,0.172,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715
1217,QChem B3LYP/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597,QChem BP86/def2-SVP DFT,-0.175,-0.112,0.063,1.51372551749,0.1619922875,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.058,0.177,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
1218,QChem B3LYP/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1219,QChem B3LYP/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.234,-0.059,0.175,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.086,0.116,0.449200494021,0.896699669,7.7097590063
1220,QChem B3LYP/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597,QChem BP86/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem M06-2X/def2-SVP DFT,-0.237,-0.059,0.178,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.086,0.119,0.403423857694,0.9783338225,6.34632190602
1221,QChem B3LYP/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.113,0.061,1.35036384026,0.134780903,154.194905621,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
1222,QChem B3LYP/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597,QChem BP86/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem M06-2X/def2-SVP DFT,-0.237,-0.059,0.178,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.086,0.118,0.417468401007,0.951122438,6.75514644285
1223,QChem B3LYP/def2-SVP DFT,-0.188,-0.085,0.103,0.677047530313,0.515740286,20.2039222554,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.057,0.173,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.083,0.115,0.418526013504,0.787854131,8.17568645354
1224,QChem B3LYP/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
1225,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
1226,QChem B3LYP/def2-SVP DFT,-0.185,-0.095,0.09,1.2637704366,0.4341061325,44.8043166441,QChem BP86/def2-SVP DFT,-0.166,-0.114,0.052,-1.13136730862,-0.082910173,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
1227,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
1228,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
1229,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
1230,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
1231,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
1232,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
1233,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.166,-0.113,0.053,-1.09154706226,-0.082910173,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
1234,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
1235,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
1236,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.167,-0.114,0.053,-0.733297818091,-0.0556987885,202.619962665,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
1237,QChem B3LYP/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771,QChem BP86/def2-SVP DFT,-0.167,-0.113,0.054,-0.708230523222,-0.0556987885,195.693534923,QChem M06-2X/def2-SVP DFT,-0.227,-0.068,0.159,1.84627925903e-14,1.5769842815,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
1238,QChem B3LYP/def2-SVP DFT,-0.189,-0.087,0.102,0.759261457614,0.5429516705,21.5217591991,QChem BP86/def2-SVP DFT,-0.173,-0.109,0.064,0.968819497038,0.1075695185,138.612128574,QChem M06-2X/def2-SVP DFT,-0.231,-0.063,0.168,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
1239,QChem B3LYP/def2-SVP DFT,-0.189,-0.091,0.098,0.994182719182,0.5429516705,28.1807549529,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.067,0.163,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
1240,QChem B3LYP/def2-SVP DFT,-0.19,-0.085,0.105,0.647946567957,0.570163055,17.4899153787,QChem BP86/def2-SVP DFT,-0.173,-0.108,0.065,0.931724019093,0.1075695185,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.06,0.172,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.085,0.115,0.447436624818,0.8422769,8.17568645354
1241,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.064,0.167,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1242,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1243,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1244,QChem B3LYP/def2-SVP DFT,-0.19,-0.085,0.105,0.647946567957,0.570163055,17.4899153787,QChem BP86/def2-SVP DFT,-0.173,-0.108,0.065,0.931724019093,0.1075695185,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.06,0.172,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.085,0.115,0.447436624818,0.8422769,8.17568645354
1245,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.173,-0.111,0.062,1.03782595513,0.1075695185,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1246,QChem B3LYP/def2-SVP DFT,-0.186,-0.085,0.101,0.69955989972,0.461317517,23.3384789536,QChem BP86/def2-SVP DFT,-0.166,-0.107,0.059,-0.886877288409,-0.082910173,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.06,0.17,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.085,0.111,0.547307636046,0.733431362,11.4846990155
1247,QChem B3LYP/def2-SVP DFT,-0.19,-0.085,0.105,0.647946567957,0.570163055,17.4899153787,QChem BP86/def2-SVP DFT,-0.173,-0.108,0.065,0.931724019093,0.1075695185,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.06,0.172,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
1248,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.168,-0.109,0.059,-0.304725351536,-0.028487404,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.064,0.163,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
1249,QChem B3LYP/def2-SVP DFT,-0.202,-0.034,0.168,0.0,0.896699669,0.0,QChem BP86/def2-SVP DFT,-0.176,-0.062,0.114,0.108110546159,0.189203672,8.79399243658,QChem M06-2X/def2-SVP DFT,-0.251,-0.002,0.249,0.0,2.2300575095,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.03,0.181,0.0,1.1416021295,0.0
1250,QChem B3LYP/def2-SVP DFT,-0.2,-0.041,0.159,9.8610898604e-15,0.8422769,1.80184576579e-13,QChem BP86/def2-SVP DFT,-0.174,-0.068,0.106,0.144540423835,0.134780903,16.5047347589,QChem M06-2X/def2-SVP DFT,-0.248,-0.009,0.239,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.037,0.172,0.0,1.0871793605,0.0
1251,QChem B3LYP/def2-SVP DFT,-0.202,-0.04,0.162,3.6646653173700003e-22,0.896699669,6.2897718973399986e-21,QChem BP86/def2-SVP DFT,-0.175,-0.067,0.108,0.15160535076,0.1619922875,14.4034914319,QChem M06-2X/def2-SVP DFT,-0.25,-0.007,0.243,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.035,0.176,0.0,1.1416021295,0.0
1252,QChem B3LYP/def2-SVP DFT,-0.2,-0.036,0.164,0.0,0.8422769,0.0,QChem BP86/def2-SVP DFT,-0.174,-0.063,0.111,0.100577397187,0.134780903,11.4846990155,QChem M06-2X/def2-SVP DFT,-0.248,-0.004,0.244,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.032,0.177,0.0,1.0871793605,0.0
1253,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319
1254,QChem B3LYP/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.062,0.168,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.086,0.112,0.537779152411,0.787854131,10.5052340583
1255,QChem B3LYP/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536,QChem BP86/def2-SVP DFT,-0.171,-0.108,0.063,0.496626056285,0.0531467495,143.813740162,QChem M06-2X/def2-SVP DFT,-0.231,-0.063,0.168,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
1256,QChem B3LYP/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1257,QChem B3LYP/def2-SVP DFT,-0.183,-0.088,0.095,0.838920762059,0.3796833635,34.0053274909,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.224,-0.064,0.16,5.27838355993e-17,1.495350128,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787
1258,QChem B3LYP/def2-SVP DFT,-0.182,-0.088,0.094,0.825208466813,0.352471979,36.0318586839,QChem BP86/def2-SVP DFT,-0.165,-0.108,0.057,-1.26833009758,-0.1101215575,177.258692052,QChem M06-2X/def2-SVP DFT,-0.223,-0.064,0.159,1.71884662599e-14,1.4681387435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787
1259,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.171,-0.108,0.063,0.496626056285,0.0531467495,143.813740162,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.087,0.111,0.587919475942,0.787854131,11.4846990155
1260,QChem B3LYP/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1261,QChem B3LYP/def2-SVP DFT,-0.189,-0.086,0.103,0.712769774962,0.5429516705,20.2039222554,QChem BP86/def2-SVP DFT,-0.171,-0.107,0.064,0.478663545564,0.0531467495,138.612128574,QChem M06-2X/def2-SVP DFT,-0.231,-0.061,0.17,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.085,0.114,0.465726574462,0.8150655155,8.79399243658
1262,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.17,-0.109,0.061,0.259845262203,0.025935365,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.088,0.109,0.672197902181,0.7606427465,13.6007861402
1263,QChem B3LYP/def2-SVP DFT,-0.187,-0.09,0.097,0.954560493728,0.4885289015,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.066,0.162,6.556086081770002e-22,1.604195666,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.089,0.107,0.738466575607,0.733431362,15.4959766597
1264,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172
1265,QChem B3LYP/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.087,0.111,0.587919475942,0.787854131,11.4846990155
1266,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.172,-0.108,0.064,0.723741521301,0.080358134,138.612128574,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
1267,QChem B3LYP/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.087,0.111,0.587919475942,0.787854131,11.4846990155
1268,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.165,-0.106,0.059,-1.17795325685,-0.1101215575,164.627847281,QChem M06-2X/def2-SVP DFT,-0.226,-0.06,0.166,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
1269,QChem B3LYP/def2-SVP DFT,-0.186,-0.09,0.096,0.959500503053,0.461317517,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.227,-0.066,0.161,3.19645358367e-19,1.5769842815,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589
1270,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.064,0.164,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597
1271,QChem B3LYP/def2-SVP DFT,-0.181,-0.088,0.093,0.800850544391,0.3252605945,37.8937522075,QChem BP86/def2-SVP DFT,-0.164,-0.108,0.056,-1.63768529451,-0.137332942,183.528414492,QChem M06-2X/def2-SVP DFT,-0.222,-0.065,0.157,1.12447450581e-10,1.440927359,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991
1272,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.096,0.111,0.770672755476,1.0327565915,11.4846990155
1273,QChem B3LYP/def2-SVP DFT,-0.191,-0.094,0.097,1.16723910941,0.5973744395,30.0718939897,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.233,-0.069,0.164,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
1274,QChem B3LYP/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536,QChem BP86/def2-SVP DFT,-0.181,-0.12,0.061,3.25877135186,0.3252605945,154.194905621,QChem M06-2X/def2-SVP DFT,-0.241,-0.074,0.167,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.098,0.111,0.811284595372,1.0871793605,11.4846990155
1275,QChem B3LYP/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045,QChem BP86/def2-SVP DFT,-0.179,-0.119,0.06,2.82126301592,0.2708378255,160.317836957,QChem M06-2X/def2-SVP DFT,-0.24,-0.072,0.168,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.097,0.11,0.840833306936,1.0327565915,12.5302437172
1276,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.096,0.111,0.770672755476,1.0327565915,11.4846990155
1277,QChem B3LYP/def2-SVP DFT,-0.191,-0.094,0.097,1.16723910941,0.5973744395,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.115,0.057,0.925528500064,0.080358134,177.258692052,QChem M06-2X/def2-SVP DFT,-0.233,-0.069,0.164,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.094,0.107,0.875457567337,0.8694882845,15.4959766597
1278,QChem B3LYP/def2-SVP DFT,-0.191,-0.094,0.097,1.16723910941,0.5973744395,30.0718939897,QChem BP86/def2-SVP DFT,-0.171,-0.115,0.056,0.633771102835,0.0531467495,183.528414492,QChem M06-2X/def2-SVP DFT,-0.233,-0.069,0.164,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
1279,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.179,-0.119,0.06,2.82126301592,0.2708378255,160.317836957,QChem M06-2X/def2-SVP DFT,-0.24,-0.072,0.168,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.096,0.111,0.770672755476,1.0327565915,11.4846990155
1280,QChem B3LYP/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536,QChem BP86/def2-SVP DFT,-0.181,-0.12,0.061,3.25877135186,0.3252605945,154.194905621,QChem M06-2X/def2-SVP DFT,-0.242,-0.073,0.169,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.098,0.112,0.760668868411,1.114390745,10.5052340583
1281,QChem B3LYP/def2-SVP DFT,-0.196,-0.096,0.1,1.18078342256,0.733431362,24.7775498045,QChem BP86/def2-SVP DFT,-0.177,-0.117,0.06,2.25435200517,0.2164150565,160.317836957,QChem M06-2X/def2-SVP DFT,-0.238,-0.071,0.167,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.096,0.109,0.864576630939,0.9783338225,13.6007861402
1282,QChem B3LYP/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.116,0.056,0.958264873884,0.080358134,183.528414492,QChem M06-2X/def2-SVP DFT,-0.233,-0.07,0.163,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.094,0.107,0.875457567337,0.8694882845,15.4959766597
1283,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.168,-0.115,0.053,-0.375048573925,-0.028487404,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.07,0.16,5.854698585680001e-17,1.658618435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554
1284,QChem B3LYP/def2-SVP DFT,-0.197,-0.097,0.1,1.22459222784,0.7606427465,24.7775498045,QChem BP86/def2-SVP DFT,-0.177,-0.118,0.059,2.31495836439,0.2164150565,164.627847281,QChem M06-2X/def2-SVP DFT,-0.239,-0.071,0.168,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.096,0.11,0.818678775458,1.005545207,12.5302437172
1285,QChem B3LYP/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536,QChem BP86/def2-SVP DFT,-0.178,-0.117,0.061,2.44088241832,0.243626441,154.194905621,QChem M06-2X/def2-SVP DFT,-0.239,-0.071,0.168,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.095,0.112,0.704946439411,1.0327565915,10.5052340583
1286,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1287,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1288,QChem B3LYP/def2-SVP DFT,-0.199,-0.119,0.08,3.80748338044,0.8150655155,71.8940723722,QChem BP86/def2-SVP DFT,-0.182,-0.137,0.045,5.77929616034,0.352471979,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.096,0.143,0.026919481862,1.9035208955,0.217648979454,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
1289,QChem B3LYP/def2-SVP DFT,-0.198,-0.119,0.079,3.84064481312,0.787854131,75.0249847282,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.096,0.142,0.0354728427762,1.876309511,0.29096389461,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
1290,QChem B3LYP/def2-SVP DFT,-0.199,-0.119,0.08,3.80748338044,0.8150655155,71.8940723722,QChem BP86/def2-SVP DFT,-0.182,-0.137,0.045,5.77929616034,0.352471979,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.096,0.143,0.026919481862,1.9035208955,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
1291,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1292,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.182,-0.137,0.045,5.77929616034,0.352471979,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.096,0.143,0.026919481862,1.9035208955,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
1293,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1294,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441
1295,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.095,0.144,0.0177143671073,1.9035208955,0.14322392765,QChem PBE0/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441
1296,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.095,0.142,0.0349583939828,1.8490981265,0.29096389461,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1297,QChem B3LYP/def2-SVP DFT,-0.198,-0.119,0.079,3.84064481312,0.787854131,75.0249847282,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.239,-0.096,0.143,0.026919481862,1.9035208955,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
1298,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.137,0.044,5.51465857186,0.3252605945,260.936459237,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441
1299,QChem B3LYP/def2-SVP DFT,-0.198,-0.117,0.081,3.5205828645,0.787854131,68.7727422076,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.095,0.143,0.0265346600441,1.876309511,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441
1300,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.237,-0.095,0.142,0.0349583939828,1.8490981265,0.29096389461,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
1301,QChem B3LYP/def2-SVP DFT,-0.184,-0.11,0.074,2.45780927778,0.406894748,92.9637603056,QChem BP86/def2-SVP DFT,-0.17,-0.129,0.041,0.481932245324,0.025935365,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.088,0.134,0.149125474714,1.440927359,1.59278566702,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
1302,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.088,0.136,0.117059415977,1.495350128,1.20478915075,QChem PBE0/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034
1303,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.089,0.134,0.15194165459,1.4681387435,1.59278566702,QChem PBE0/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034
1304,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1305,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1306,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1307,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1308,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
1309,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1310,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1311,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1312,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1313,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
1314,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1315,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1316,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1317,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
1318,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
1319,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
1320,QChem B3LYP/def2-SVP DFT,-0.205,-0.126,0.079,4.76919847601,0.9783338225,75.0249847282,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.102,0.144,0.0194869912953,2.094000587,0.14322392765,QChem PBE0/def2-SVP DFT,-0.214,-0.125,0.089,3.72707324113,1.223236283,46.8926914285
1321,QChem B3LYP/def2-SVP DFT,-0.205,-0.127,0.078,5.00322985879,0.9783338225,78.706567914,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.215,-0.126,0.089,3.80998348867,1.2504476675,46.8926914285
1322,QChem B3LYP/def2-SVP DFT,-0.205,-0.126,0.079,4.76919847601,0.9783338225,75.0249847282,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1323,QChem B3LYP/def2-SVP DFT,-0.205,-0.127,0.078,5.00322985879,0.9783338225,78.706567914,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1324,QChem B3LYP/def2-SVP DFT,-0.204,-0.126,0.078,4.86406998483,0.951122438,78.706567914,QChem BP86/def2-SVP DFT,-0.188,-0.144,0.044,8.7441627948,0.515740286,260.936459237,QChem M06-2X/def2-SVP DFT,-0.245,-0.102,0.143,0.0292284127697,2.0667892025,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.125,0.089,3.72707324113,1.223236283,46.8926914285
1325,QChem B3LYP/def2-SVP DFT,-0.205,-0.127,0.078,5.00322985879,0.9783338225,78.706567914,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1326,QChem B3LYP/def2-SVP DFT,-0.205,-0.126,0.079,4.76919847601,0.9783338225,75.0249847282,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1327,QChem B3LYP/def2-SVP DFT,-0.204,-0.126,0.078,4.86406998483,0.951122438,78.706567914,QChem BP86/def2-SVP DFT,-0.188,-0.145,0.043,9.03456041071,0.515740286,269.602277502,QChem M06-2X/def2-SVP DFT,-0.245,-0.103,0.142,0.0390739843304,2.0667892025,0.29096389461,QChem PBE0/def2-SVP DFT,-0.214,-0.125,0.089,3.72707324113,1.223236283,46.8926914285
1328,QChem B3LYP/def2-SVP DFT,-0.205,-0.127,0.078,5.00322985879,0.9783338225,78.706567914,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1329,QChem B3LYP/def2-SVP DFT,-0.205,-0.127,0.078,5.00322985879,0.9783338225,78.706567914,QChem BP86/def2-SVP DFT,-0.189,-0.145,0.044,9.20552054094,0.5429516705,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.103,0.143,0.0296132345876,2.094000587,0.217648979454,QChem PBE0/def2-SVP DFT,-0.214,-0.126,0.088,3.91749134872,1.223236283,49.2884633879
1330,QChem B3LYP/def2-SVP DFT,-0.204,-0.126,0.078,4.86406998483,0.951122438,78.706567914,QChem BP86/def2-SVP DFT,-0.188,-0.144,0.044,8.7441627948,0.515740286,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.102,0.144,0.0194869912953,2.094000587,0.14322392765,QChem PBE0/def2-SVP DFT,-0.214,-0.125,0.089,3.72707324113,1.223236283,46.8926914285
1331,QChem B3LYP/def2-SVP DFT,-0.206,-0.127,0.079,4.90184899928,1.005545207,75.0249847282,QChem BP86/def2-SVP DFT,-0.189,-0.146,0.043,9.51124005703,0.5429516705,269.602277502,QChem M06-2X/def2-SVP DFT,-0.247,-0.103,0.144,0.0197402233221,2.1212119715,0.14322392765,QChem PBE0/def2-SVP DFT,-0.215,-0.126,0.089,3.80998348867,1.2504476675,46.8926914285
1332,QChem B3LYP/def2-SVP DFT,-0.204,-0.126,0.078,4.86406998483,0.951122438,78.706567914,QChem BP86/def2-SVP DFT,-0.188,-0.144,0.044,8.7441627948,0.515740286,260.936459237,QChem M06-2X/def2-SVP DFT,-0.246,-0.102,0.144,0.0194869912953,2.094000587,0.14322392765,QChem PBE0/def2-SVP DFT,-0.214,-0.125,0.089,3.72707324113,1.223236283,46.8926914285
1333,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1334,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1335,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1336,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1337,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1338,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1339,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1340,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1341,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1342,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1343,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1344,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1345,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1346,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1347,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
1348,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
1349,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1350,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1351,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1352,QChem B3LYP/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.078,0.149,0.000804710981759,1.5769842815,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
1353,QChem B3LYP/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
1354,QChem B3LYP/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
1355,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1356,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1357,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1358,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.17,-0.121,0.049,0.386207461436,0.025935365,229.179560794,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1359,QChem B3LYP/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
1360,QChem B3LYP/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.078,0.149,0.000804710981759,1.5769842815,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
1361,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1362,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.123,0.052,2.21049808118,0.1619922875,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.102,0.099,1.50551280509,0.8694882845,26.6482262065
1363,QChem B3LYP/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.201,-0.101,0.1,1.39982744895,0.8694882845,24.7775498045
1364,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.232,-0.078,0.154,6.79172757014e-07,1.713041204,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.101,0.1,1.39982744895,0.8694882845,24.7775498045
1365,QChem B3LYP/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.077,0.156,5.61284421994e-09,1.7402525885,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.1,0.102,1.25394125245,0.896699669,21.5217591991
1366,QChem B3LYP/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.077,0.156,5.61284421994e-09,1.7402525885,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.1,0.102,1.25394125245,0.896699669,21.5217591991
1367,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.232,-0.078,0.154,6.79172757014e-07,1.713041204,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.201,-0.101,0.1,1.39982744895,0.8694882845,24.7775498045
1368,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.123,0.052,2.21049808118,0.1619922875,210.011652048,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
1369,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.176,-0.122,0.054,2.40579407964,0.189203672,195.693534923,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
1370,QChem B3LYP/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771,QChem BP86/def2-SVP DFT,-0.176,-0.121,0.055,2.32708997069,0.189203672,189.291538417,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
1371,QChem B3LYP/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771,QChem BP86/def2-SVP DFT,-0.175,-0.121,0.054,2.05979134598,0.1619922875,195.693534923,QChem M06-2X/def2-SVP DFT,-0.233,-0.077,0.156,5.61284421994e-09,1.7402525885,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.201,-0.1,0.101,1.31852599283,0.8694882845,23.3384789536
1372,QChem B3LYP/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477,QChem BP86/def2-SVP DFT,-0.175,-0.12,0.055,1.99240650874,0.1619922875,189.291538417,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.201,-0.1,0.101,1.31852599283,0.8694882845,23.3384789536
1373,QChem B3LYP/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771,QChem BP86/def2-SVP DFT,-0.176,-0.121,0.055,2.32708997069,0.189203672,189.291538417,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.1,0.102,1.25394125245,0.896699669,21.5217591991
1374,QChem B3LYP/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477,QChem BP86/def2-SVP DFT,-0.176,-0.122,0.054,2.40579407964,0.189203672,195.693534923,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
1375,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1376,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1377,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031
1378,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1379,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1380,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031
1381,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1382,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1383,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1384,QChem B3LYP/def2-SVP DFT,-0.178,-0.102,0.076,1.35307232565,0.243626441,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1385,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1386,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.079,0.138,0.0703412258872,1.3048704365,0.829640850935,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1387,QChem B3LYP/def2-SVP DFT,-0.178,-0.102,0.076,1.35307232565,0.243626441,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.079,0.137,0.0842147826201,1.277659052,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
1388,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1389,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.104,0.094,1.84452648225,0.787854131,36.0318586839
1390,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.081,0.149,0.00084636764288,1.658618435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1391,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1392,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1393,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1394,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1395,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1396,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.11,0.066,1.58138904948,0.189203672,128.634289942,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1397,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.067,0.167,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1398,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.067,0.167,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1399,QChem B3LYP/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787,QChem BP86/def2-SVP DFT,-0.177,-0.11,0.067,1.74520336735,0.2164150565,124.10982325,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
1400,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1401,QChem B3LYP/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787,QChem BP86/def2-SVP DFT,-0.177,-0.11,0.067,1.74520336735,0.2164150565,124.10982325,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.088,0.116,0.476463507007,0.951122438,7.7097590063
1402,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1403,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.067,0.167,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1404,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.068,0.166,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1405,QChem B3LYP/def2-SVP DFT,-0.192,-0.091,0.101,0.947146336964,0.624585824,23.3384789536,QChem BP86/def2-SVP DFT,-0.175,-0.111,0.064,1.45897544851,0.1619922875,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.067,0.167,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.09,0.112,0.612075724411,0.896699669,10.5052340583
1406,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1407,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1408,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.11,0.066,1.58138904948,0.189203672,128.634289942,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1409,QChem B3LYP/def2-SVP DFT,-0.193,-0.09,0.103,0.85565875356,0.6517972085,20.2039222554,QChem BP86/def2-SVP DFT,-0.176,-0.111,0.065,1.6388063102,0.189203672,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.066,0.169,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.089,0.114,0.52792066634,0.9239110535,8.79399243658
1410,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.09,0.129,0.243449905469,1.3592932055,2.75641148873,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
1411,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
1412,QChem B3LYP/def2-SVP DFT,-0.182,-0.11,0.072,2.31047148636,0.352471979,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.128,0.04,-0.534485403913,-0.028487404,288.755697568,QChem M06-2X/def2-SVP DFT,-0.219,-0.088,0.131,0.197513502236,1.3592932055,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
1413,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
1414,QChem B3LYP/def2-SVP DFT,-0.181,-0.113,0.068,2.51791778822,0.3252605945,119.140023584,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.219,-0.091,0.128,0.267934928596,1.3592932055,3.0336381277,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
1415,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.219,-0.089,0.13,0.217538278802,1.3592932055,2.46303242457,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
1416,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.167,-0.129,0.038,-1.09283749185,-0.0556987885,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.089,0.129,0.238576336649,1.332081821,2.75641148873,QChem PBE0/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282
1417,QChem B3LYP/def2-SVP DFT,-0.182,-0.112,0.07,2.50873012046,0.352471979,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722
1418,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.091,0.13,0.226247978408,1.4137159745,2.46303242457,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
1419,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.116,0.052,-0.388730555334,-0.028487404,210.011652048,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
1420,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1421,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.097,0.095,1.38003943763,0.624585824,34.0053274909
1422,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.075,0.147,0.00287235842012,1.440927359,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.192,-0.097,0.095,1.38003943763,0.624585824,34.0053274909
1423,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1424,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1425,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.097,0.095,1.38003943763,0.624585824,34.0053274909
1426,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1427,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1428,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1429,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.097,0.095,1.38003943763,0.624585824,34.0053274909
1430,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.117,0.05,-0.808160485844,-0.0556987885,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
1431,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.166,-0.117,0.049,-1.23462798544,-0.082910173,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
1432,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.116,0.05,-1.20298353874,-0.082910173,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1433,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.116,0.052,-0.388730555334,-0.028487404,210.011652048,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
1434,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.125,0.049,2.00704290831,0.134780903,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
1435,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.125,0.049,2.00704290831,0.134780903,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1436,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1437,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
1438,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.125,0.049,2.00704290831,0.134780903,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1439,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.125,0.049,2.00704290831,0.134780903,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
1440,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1441,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1442,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1443,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.175,-0.122,0.053,2.13269613524,0.1619922875,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
1444,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1445,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1446,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
1447,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
1448,QChem B3LYP/def2-SVP DFT,-0.18,-0.117,0.063,2.78509984399,0.29804921,143.813740162,QChem BP86/def2-SVP DFT,-0.168,-0.135,0.033,-0.626375786008,-0.028487404,338.399469292,QChem M06-2X/def2-SVP DFT,-0.216,-0.095,0.121,0.456792299577,1.277659052,5.50239020185,QChem PBE0/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316
1449,QChem B3LYP/def2-SVP DFT,-0.18,-0.117,0.063,2.78509984399,0.29804921,143.813740162,QChem BP86/def2-SVP DFT,-0.168,-0.136,0.032,-0.626633016615,-0.028487404,338.538438107,QChem M06-2X/def2-SVP DFT,-0.217,-0.095,0.122,0.430456636439,1.3048704365,5.07702852263,QChem PBE0/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316
1450,QChem B3LYP/def2-SVP DFT,-0.18,-0.117,0.063,2.78509984399,0.29804921,143.813740162,QChem BP86/def2-SVP DFT,-0.168,-0.135,0.033,-0.626375786008,-0.028487404,338.399469292,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.189,-0.116,0.073,3.42858990576,0.5429516705,97.1856079409
1451,QChem B3LYP/def2-SVP DFT,-0.178,-0.117,0.061,2.44088241832,0.243626441,154.194905621,QChem BP86/def2-SVP DFT,-0.167,-0.135,0.032,-1.22519762979,-0.0556987885,338.538438107,QChem M06-2X/def2-SVP DFT,-0.215,-0.095,0.12,0.484156512895,1.2504476675,5.95892397691,QChem PBE0/def2-SVP DFT,-0.187,-0.117,0.07,3.47711943906,0.4885289015,109.541058789
1452,QChem B3LYP/def2-SVP DFT,-0.18,-0.118,0.062,2.87556559104,0.29804921,148.485104985,QChem BP86/def2-SVP DFT,-0.168,-0.136,0.032,-0.626633016615,-0.028487404,338.538438107,QChem M06-2X/def2-SVP DFT,-0.216,-0.096,0.12,0.494692394861,1.277659052,5.95892397691,QChem PBE0/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789
1453,QChem B3LYP/def2-SVP DFT,-0.18,-0.117,0.063,2.78509984399,0.29804921,143.813740162,QChem BP86/def2-SVP DFT,-0.168,-0.135,0.033,-0.626375786008,-0.028487404,338.399469292,QChem M06-2X/def2-SVP DFT,-0.216,-0.095,0.121,0.456792299577,1.277659052,5.50239020185,QChem PBE0/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902
1454,QChem B3LYP/def2-SVP DFT,-0.181,-0.118,0.063,3.03937470929,0.3252605945,143.813740162,QChem BP86/def2-SVP DFT,-0.169,-0.136,0.033,-0.028056881465,-0.0012760195,338.399469292,QChem M06-2X/def2-SVP DFT,-0.218,-0.095,0.123,0.405931478033,1.332081821,4.68996299216,QChem PBE0/def2-SVP DFT,-0.19,-0.118,0.072,3.73744739906,0.570163055,100.884304316
1455,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.124,0.045,-0.0209222152007,-0.0012760195,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285
1456,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.082,0.142,0.0282705596678,1.495350128,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.103,0.091,1.86903796476,0.679008593,42.3633640477
1457,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.082,0.142,0.0282705596678,1.495350128,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.103,0.091,1.86903796476,0.679008593,42.3633640477
1458,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
1459,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
1460,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
1461,QChem B3LYP/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
1462,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
1463,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
1464,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
1465,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.124,0.045,-0.0209222152007,-0.0012760195,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441
1466,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
1467,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
1468,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
1469,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1470,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
1471,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1472,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1473,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
1474,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
1475,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.133,0.039,1.53300853821,0.080358134,293.604236249,QChem M06-2X/def2-SVP DFT,-0.226,-0.094,0.132,0.203066088771,1.549772897,2.01658684455,QChem PBE0/def2-SVP DFT,-0.196,-0.115,0.081,3.27739080592,0.733431362,68.7727422076
1476,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
1477,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
1478,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1479,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1480,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
1481,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
1482,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
1483,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
1484,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
1485,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1486,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.08,0.137,0.0860083760102,1.3048704365,1.01442733419,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1487,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285
1488,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285
1489,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.08,0.137,0.0860083760102,1.3048704365,1.01442733419,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1490,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1491,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1492,QChem B3LYP/def2-SVP DFT,-0.182,-0.102,0.08,1.64653169174,0.352471979,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
1493,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1494,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1495,QChem B3LYP/def2-SVP DFT,-0.182,-0.103,0.079,1.7182364408,0.352471979,75.0249847282,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
1496,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1497,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.08,0.137,0.0860083760102,1.3048704365,1.01442733419,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1498,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1499,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1500,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.121,0.044,-1.8670653663,-0.1101215575,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1501,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1502,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.079,0.143,0.0203775109571,1.440927359,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
1503,QChem B3LYP/def2-SVP DFT,-0.181,-0.102,0.079,1.58558591753,0.3252605945,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.079,0.142,0.0267272132874,1.4137159745,0.29096389461,QChem PBE0/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879
1504,QChem B3LYP/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.243,-0.077,0.166,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.102,0.108,1.04293607052,1.114390745,14.4034914319
1505,QChem B3LYP/def2-SVP DFT,-0.199,-0.103,0.096,1.695265719,0.8150655155,32.0105287702,QChem BP86/def2-SVP DFT,-0.182,-0.124,0.058,3.91247002608,0.352471979,170.833883502,QChem M06-2X/def2-SVP DFT,-0.241,-0.077,0.164,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.102,0.107,1.0946431541,1.0871793605,15.4959766597
1506,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1507,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1508,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.1,0.092,1.6367875085,0.624585824,40.3318149771
1509,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
1510,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
1511,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1512,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1513,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
1514,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1515,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1516,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
1517,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.166,-0.12,0.046,-1.31390431362,-0.082910173,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
1518,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
1519,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
1520,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
1521,QChem B3LYP/def2-SVP DFT,-0.188,-0.082,0.106,0.553085176518,0.515740286,16.5047347589,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.056,0.173,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.081,0.116,0.381042961555,0.7606427465,7.7097590063
1522,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.057,0.172,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354
1523,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.169,-0.106,0.063,-0.0119236743167,-0.0012760195,143.813740162,QChem M06-2X/def2-SVP DFT,-0.228,-0.057,0.171,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.082,0.114,0.419081005553,0.733431362,8.79399243658
1524,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.106,0.064,0.233585569827,0.025935365,138.612128574,QChem M06-2X/def2-SVP DFT,-0.228,-0.057,0.171,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354
1525,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.057,0.172,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.082,0.116,0.394674468048,0.787854131,7.7097590063
1526,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.106,0.064,0.233585569827,0.025935365,138.612128574,QChem M06-2X/def2-SVP DFT,-0.228,-0.057,0.171,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354
1527,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.057,0.172,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.082,0.116,0.394674468048,0.787854131,7.7097590063
1528,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.171,-0.105,0.066,0.444207487023,0.0531467495,128.634289942,QChem M06-2X/def2-SVP DFT,-0.23,-0.057,0.173,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.081,0.117,0.366367484808,0.787854131,7.15679691564
1529,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.057,0.172,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.082,0.116,0.394674468048,0.787854131,7.7097590063
1530,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.057,0.172,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354
1531,QChem B3LYP/def2-SVP DFT,-0.186,-0.083,0.103,0.605603041014,0.461317517,20.2039222554,QChem BP86/def2-SVP DFT,-0.169,-0.106,0.063,-0.0119236743167,-0.0012760195,143.813740162,QChem M06-2X/def2-SVP DFT,-0.228,-0.057,0.171,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.082,0.114,0.419081005553,0.733431362,8.79399243658
1532,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.229,-0.056,0.173,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.081,0.116,0.381042961555,0.7606427465,7.7097590063
1533,QChem B3LYP/def2-SVP DFT,-0.187,-0.083,0.104,0.60156061449,0.4885289015,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.106,0.064,0.233585569827,0.025935365,138.612128574,QChem M06-2X/def2-SVP DFT,-0.228,-0.057,0.171,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354
1534,QChem B3LYP/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787,QChem BP86/def2-SVP DFT,-0.171,-0.106,0.065,0.460335825022,0.0531467495,133.304758961,QChem M06-2X/def2-SVP DFT,-0.23,-0.057,0.173,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.082,0.116,0.394674468048,0.787854131,7.7097590063
1535,QChem B3LYP/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.236,-0.083,0.153,5.54895926709e-06,1.821886742,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.204,-0.106,0.098,1.7415721197,0.951122438,28.1807549529
1536,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1537,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1538,QChem B3LYP/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1539,QChem B3LYP/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.204,-0.105,0.099,1.64686176358,0.951122438,26.6482262065
1540,QChem B3LYP/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.236,-0.083,0.153,5.54895926709e-06,1.821886742,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.106,0.097,1.80527495647,0.9239110535,30.0718939897
1541,QChem B3LYP/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.236,-0.083,0.153,5.54895926709e-06,1.821886742,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.204,-0.106,0.098,1.7415721197,0.951122438,28.1807549529
1542,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1543,QChem B3LYP/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1544,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1545,QChem B3LYP/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.204,-0.105,0.099,1.64686176358,0.951122438,26.6482262065
1546,QChem B3LYP/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.125,0.052,2.95313483446,0.2164150565,210.011652048,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.203,-0.104,0.099,1.59974544408,0.9239110535,26.6482262065
1547,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1548,QChem B3LYP/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.106,0.097,1.80527495647,0.9239110535,30.0718939897
1549,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1550,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
1551,QChem B3LYP/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1552,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1553,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1554,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1555,QChem B3LYP/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1556,QChem B3LYP/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
1557,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.141,0.032,2.36619004924,0.1075695185,338.538438107,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
1558,QChem B3LYP/def2-SVP DFT,-0.189,-0.118,0.071,3.71231210255,0.5429516705,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.141,0.032,2.36619004924,0.1075695185,338.538438107,QChem M06-2X/def2-SVP DFT,-0.23,-0.092,0.138,0.0894106040979,1.658618435,0.829640850935,QChem PBE0/def2-SVP DFT,-0.198,-0.117,0.081,3.5205828645,0.787854131,68.7727422076
1559,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.138,0.032,0.570496209727,0.025935365,338.538438107,QChem M06-2X/def2-SVP DFT,-0.226,-0.089,0.137,0.102150716521,1.549772897,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
1560,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.14,0.032,1.76762543607,0.080358134,338.538438107,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
1561,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.139,0.032,1.1690608229,0.0531467495,338.538438107,QChem M06-2X/def2-SVP DFT,-0.227,-0.09,0.137,0.103944309911,1.5769842815,1.01442733419,QChem PBE0/def2-SVP DFT,-0.196,-0.115,0.081,3.27739080592,0.733431362,68.7727422076
1562,QChem B3LYP/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.141,0.031,1.77877814875,0.080358134,340.674423398,QChem M06-2X/def2-SVP DFT,-0.228,-0.093,0.135,0.144121783165,1.604195666,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
1563,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.139,0.034,2.361579057,0.1075695185,337.878728583,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976
1564,QChem B3LYP/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584,QChem BP86/def2-SVP DFT,-0.171,-0.141,0.03,1.19929383495,0.0531467495,347.293360415,QChem M06-2X/def2-SVP DFT,-0.227,-0.093,0.134,0.163206374094,1.5769842815,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.117,0.079,3.57534376658,0.733431362,75.0249847282
1565,QChem B3LYP/def2-SVP DFT,-0.186,-0.114,0.072,3.02395944271,0.461317517,100.884304316,QChem BP86/def2-SVP DFT,-0.17,-0.136,0.034,0.56938448432,0.025935365,337.878728583,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
1566,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.135,0.034,-0.0280137065736,-0.0012760195,337.878728583,QChem M06-2X/def2-SVP DFT,-0.226,-0.087,0.139,0.0650824112896,1.549772897,0.646313400786,QChem PBE0/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034
1567,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.137,0.032,-0.028068403444,-0.0012760195,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.087,0.138,0.082076227863,1.5225615125,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
1568,QChem B3LYP/def2-SVP DFT,-0.188,-0.116,0.072,3.38070342089,0.515740286,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.137,0.034,1.16678267521,0.0531467495,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
1569,QChem B3LYP/def2-SVP DFT,-0.188,-0.116,0.072,3.38070342089,0.515740286,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
1570,QChem B3LYP/def2-SVP DFT,-0.186,-0.119,0.067,3.72013341912,0.461317517,124.10982325,QChem BP86/def2-SVP DFT,-0.171,-0.141,0.03,1.19929383495,0.0531467495,347.293360415,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.118,0.077,3.75499272114,0.7062199775,81.8307794649
1571,QChem B3LYP/def2-SVP DFT,-0.186,-0.113,0.073,2.91309276326,0.461317517,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.135,0.035,0.557199589112,0.025935365,330.648083889,QChem M06-2X/def2-SVP DFT,-0.226,-0.087,0.139,0.0650824112896,1.549772897,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.112,0.083,2.86997612582,0.7062199775,62.5440316034
1572,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.137,0.034,1.16678267521,0.0531467495,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.09,0.137,0.103944309911,1.5769842815,1.01442733419,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
1573,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.137,0.034,1.16678267521,0.0531467495,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
1574,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.139,0.034,2.361579057,0.1075695185,337.878728583,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
1575,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.139,0.034,2.361579057,0.1075695185,337.878728583,QChem M06-2X/def2-SVP DFT,-0.229,-0.091,0.138,0.0879437288509,1.6314070505,0.829640850935,QChem PBE0/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976
1576,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.082,0.118,0.369693718285,0.8422769,6.75514644285
1577,QChem B3LYP/def2-SVP DFT,-0.192,-0.082,0.11,0.508515334767,0.624585824,12.5302437172,QChem BP86/def2-SVP DFT,-0.175,-0.104,0.071,1.10758647975,0.1619922875,105.227897902,QChem M06-2X/def2-SVP DFT,-0.234,-0.056,0.178,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.081,0.121,0.320590617028,0.896699669,5.50239020185
1578,QChem B3LYP/def2-SVP DFT,-0.192,-0.082,0.11,0.508515334767,0.624585824,12.5302437172,QChem BP86/def2-SVP DFT,-0.174,-0.104,0.07,0.959307210683,0.134780903,109.541058789,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
1579,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1580,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
1581,QChem B3LYP/def2-SVP DFT,-0.192,-0.082,0.11,0.508515334767,0.624585824,12.5302437172,QChem BP86/def2-SVP DFT,-0.175,-0.104,0.071,1.10758647975,0.1619922875,105.227897902,QChem M06-2X/def2-SVP DFT,-0.234,-0.055,0.179,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.08,0.122,0.295807394065,0.896699669,5.07702852263
1582,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1583,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.104,0.07,0.959307210683,0.134780903,109.541058789,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
1584,QChem B3LYP/def2-SVP DFT,-0.191,-0.082,0.109,0.527913855612,0.5973744395,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.104,0.07,0.959307210683,0.134780903,109.541058789,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
1585,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1586,QChem B3LYP/def2-SVP DFT,-0.193,-0.082,0.111,0.486389876201,0.6517972085,11.4846990155,QChem BP86/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem M06-2X/def2-SVP DFT,-0.235,-0.055,0.18,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.081,0.122,0.304784010224,0.9239110535,5.07702852263
1587,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1588,QChem B3LYP/def2-SVP DFT,-0.191,-0.082,0.109,0.527913855612,0.5973744395,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.104,0.07,0.959307210683,0.134780903,109.541058789,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
1589,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1590,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1591,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.233,-0.057,0.176,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
1592,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
1593,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
1594,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1595,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
1596,QChem B3LYP/def2-SVP DFT,-0.177,-0.1,0.077,1.15068532156,0.2164150565,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.08,0.136,0.100018062422,1.277659052,1.20478915075,QChem PBE0/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937
1597,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937
1598,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1599,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1600,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
1601,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937
1602,QChem B3LYP/def2-SVP DFT,-0.177,-0.1,0.077,1.15068532156,0.2164150565,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937
1603,QChem B3LYP/def2-SVP DFT,-0.177,-0.1,0.077,1.15068532156,0.2164150565,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.08,0.136,0.100018062422,1.277659052,1.20478915075,QChem PBE0/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937
1604,QChem B3LYP/def2-SVP DFT,-0.177,-0.101,0.076,1.20194352716,0.2164150565,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.081,0.135,0.114785561858,1.277659052,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
1605,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1606,QChem B3LYP/def2-SVP DFT,-0.177,-0.102,0.075,1.25446913117,0.2164150565,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.082,0.134,0.132228395458,1.277659052,1.59278566702,QChem PBE0/def2-SVP DFT,-0.186,-0.102,0.084,1.79541082991,0.461317517,59.8978842035
1607,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031
1608,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.102,0.087,1.82573507093,0.5429516705,51.7516465031
1609,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1610,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1611,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1612,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1613,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1614,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1615,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1616,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1617,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1618,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1619,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1620,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1621,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
1622,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
1623,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1624,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1625,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1626,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035
1627,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1628,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1629,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035
1630,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1631,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1632,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1633,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1634,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1635,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1636,QChem B3LYP/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1637,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.163,-0.123,0.04,-3.08720797483,-0.1645443265,288.755697568,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
1638,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839
1639,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
1640,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1641,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1642,QChem B3LYP/def2-SVP DFT,-0.178,-0.094,0.084,0.94817459668,0.243626441,59.8978842035,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839
1643,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1644,QChem B3LYP/def2-SVP DFT,-0.178,-0.094,0.084,0.94817459668,0.243626441,59.8978842035,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
1645,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1646,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075
1647,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1648,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.216,-0.071,0.145,0.00832948089006,1.277659052,0.100334559226,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1649,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.072,0.145,0.0085068808833,1.3048704365,0.100334559226,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1650,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1651,QChem B3LYP/def2-SVP DFT,-0.176,-0.094,0.082,0.807480550763,0.189203672,65.6825638976,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.217,-0.071,0.146,0.00537534298413,1.3048704365,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
1652,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1653,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
1654,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1655,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1656,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
1657,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
1658,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1659,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1660,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1661,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
1662,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
1663,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
1664,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
1665,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
1666,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1667,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1668,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.079,0.148,0.00173528749824,1.5769842815,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1669,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1670,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1671,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1672,QChem B3LYP/def2-SVP DFT,-0.186,-0.103,0.083,1.87472785024,0.461317517,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
1673,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.08,0.147,0.00314357559462,1.5769842815,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1674,QChem B3LYP/def2-SVP DFT,-0.186,-0.103,0.083,1.87472785024,0.461317517,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
1675,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1676,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.079,0.148,0.00173528749824,1.5769842815,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
1677,QChem B3LYP/def2-SVP DFT,-0.186,-0.103,0.083,1.87472785024,0.461317517,62.5440316034,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.225,-0.08,0.145,0.0099260808292,1.5225615125,0.100334559226,QChem PBE0/def2-SVP DFT,-0.194,-0.102,0.092,1.7794076338,0.679008593,40.3318149771
1678,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1679,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.081,0.145,0.0101034808224,1.549772897,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.103,0.092,1.85071769644,0.7062199775,40.3318149771
1680,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.08,0.147,0.00314357559462,1.5769842815,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839
1681,QChem B3LYP/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.122,0.048,0.391260508373,0.025935365,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.08,0.147,0.00314357559462,1.5769842815,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
1682,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.124,0.047,0.817121225413,0.0531467495,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
1683,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1684,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.226,-0.08,0.146,0.00638420538612,1.549772897,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.102,0.093,1.73884160272,0.7062199775,37.8937522075
1685,QChem B3LYP/def2-SVP DFT,-0.167,-0.049,0.118,-0.0244474141752,-0.0556987885,6.75514644285,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1686,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.076,0.074,-3.13069581568,-0.518292325,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1687,QChem B3LYP/def2-SVP DFT,-0.167,-0.049,0.118,-0.0244474141752,-0.0556987885,6.75514644285,QChem BP86/def2-SVP DFT,-0.149,-0.075,0.074,-3.29506361255,-0.5455037095,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1688,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1689,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1690,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1691,QChem B3LYP/def2-SVP DFT,-0.167,-0.049,0.118,-0.0244474141752,-0.0556987885,6.75514644285,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1692,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1693,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1694,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1695,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1696,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1697,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1698,QChem B3LYP/def2-SVP DFT,-0.167,-0.049,0.118,-0.0244474141752,-0.0556987885,6.75514644285,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1699,QChem B3LYP/def2-SVP DFT,-0.167,-0.049,0.118,-0.0244474141752,-0.0556987885,6.75514644285,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.047,0.129,0.0338864461887,0.189203672,2.75641148873
1700,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1701,QChem B3LYP/def2-SVP DFT,-0.167,-0.05,0.117,-0.0259010192962,-0.0556987885,7.15679691564,QChem BP86/def2-SVP DFT,-0.15,-0.075,0.075,-3.00432757844,-0.518292325,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.208,-0.022,0.186,0.0,1.059967976,0.0,QChem PBE0/def2-SVP DFT,-0.176,-0.048,0.128,0.0372945823185,0.189203672,3.0336381277
1702,QChem B3LYP/def2-SVP DFT,-0.203,-0.049,0.154,3.66304801061e-07,0.9239110535,6.10182903493e-06,QChem BP86/def2-SVP DFT,-0.181,-0.075,0.106,0.348812800176,0.3252605945,16.5047347589,QChem M06-2X/def2-SVP DFT,-0.248,-0.02,0.228,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.046,0.166,0.0,1.168813514,0.0
1703,QChem B3LYP/def2-SVP DFT,-0.203,-0.049,0.154,3.66304801061e-07,0.9239110535,6.10182903493e-06,QChem BP86/def2-SVP DFT,-0.181,-0.075,0.106,0.348812800176,0.3252605945,16.5047347589,QChem M06-2X/def2-SVP DFT,-0.248,-0.02,0.228,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.046,0.166,0.0,1.168813514,0.0
1704,QChem B3LYP/def2-SVP DFT,-0.202,-0.051,0.151,4.95977549249e-05,0.896699669,0.000851260723918,QChem BP86/def2-SVP DFT,-0.18,-0.077,0.103,0.391269573116,0.29804921,20.2039222554,QChem M06-2X/def2-SVP DFT,-0.247,-0.022,0.225,0.0,2.1212119715,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.048,0.164,0.0,1.168813514,0.0
1705,QChem B3LYP/def2-SVP DFT,-0.203,-0.051,0.152,1.39553806857e-05,0.9239110535,0.000232465823038,QChem BP86/def2-SVP DFT,-0.181,-0.077,0.104,0.400516658269,0.3252605945,18.951200208,QChem M06-2X/def2-SVP DFT,-0.248,-0.022,0.226,0.0,2.148423356,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.048,0.164,0.0,1.168813514,0.0
1706,QChem B3LYP/def2-SVP DFT,-0.201,-0.091,0.11,0.707906118068,0.8694882845,12.5302437172,QChem BP86/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem M06-2X/def2-SVP DFT,-0.244,-0.066,0.178,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.09,0.121,0.408148841523,1.1416021295,5.50239020185
1707,QChem B3LYP/def2-SVP DFT,-0.2,-0.091,0.109,0.744339925465,0.8422769,13.6007861402,QChem BP86/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem M06-2X/def2-SVP DFT,-0.243,-0.067,0.176,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.09,0.12,0.43147710306,1.114390745,5.95892397691
1708,QChem B3LYP/def2-SVP DFT,-0.2,-0.091,0.109,0.744339925465,0.8422769,13.6007861402,QChem BP86/def2-SVP DFT,-0.18,-0.112,0.068,2.30726814227,0.29804921,119.140023584,QChem M06-2X/def2-SVP DFT,-0.242,-0.066,0.176,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.09,0.119,0.448307194877,1.0871793605,6.34632190602
1709,QChem B3LYP/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.241,-0.067,0.174,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.09,0.118,0.465243083729,1.059967976,6.75514644285
1710,QChem B3LYP/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319,QChem BP86/def2-SVP DFT,-0.18,-0.112,0.068,2.30726814227,0.29804921,119.140023584,QChem M06-2X/def2-SVP DFT,-0.242,-0.066,0.176,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.09,0.119,0.448307194877,1.0871793605,6.34632190602
1711,QChem B3LYP/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.241,-0.067,0.174,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.09,0.118,0.465243083729,1.059967976,6.75514644285
1712,QChem B3LYP/def2-SVP DFT,-0.192,-0.088,0.104,0.769097244673,0.624585824,18.951200208,QChem BP86/def2-SVP DFT,-0.172,-0.109,0.063,0.750900921586,0.080358134,143.813740162,QChem M06-2X/def2-SVP DFT,-0.235,-0.064,0.171,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
1713,QChem B3LYP/def2-SVP DFT,-0.198,-0.091,0.107,0.793262972299,0.787854131,15.4959766597,QChem BP86/def2-SVP DFT,-0.178,-0.112,0.066,2.03626167446,0.243626441,128.634289942,QChem M06-2X/def2-SVP DFT,-0.24,-0.067,0.173,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.09,0.117,0.480251889225,1.0327565915,7.15679691564
1714,QChem B3LYP/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787,QChem BP86/def2-SVP DFT,-0.173,-0.109,0.064,0.968819497038,0.1075695185,138.612128574,QChem M06-2X/def2-SVP DFT,-0.235,-0.064,0.171,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
1715,QChem B3LYP/def2-SVP DFT,-0.198,-0.091,0.107,0.793262972299,0.787854131,15.4959766597,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.241,-0.067,0.174,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
1716,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.232,-0.065,0.167,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155
1717,QChem B3LYP/def2-SVP DFT,-0.198,-0.089,0.109,0.696245243276,0.787854131,13.6007861402,QChem BP86/def2-SVP DFT,-0.178,-0.11,0.068,1.88596885035,0.243626441,119.140023584,QChem M06-2X/def2-SVP DFT,-0.241,-0.065,0.176,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.089,0.119,0.437086360581,1.059967976,6.34632190602
1718,QChem B3LYP/def2-SVP DFT,-0.19,-0.089,0.101,0.864617524549,0.570163055,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.109,0.061,0.259845262203,0.025935365,154.194905621,QChem M06-2X/def2-SVP DFT,-0.232,-0.065,0.167,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155
1719,QChem B3LYP/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.241,-0.067,0.174,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
1720,QChem B3LYP/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.233,-0.064,0.169,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.087,0.114,0.496823620401,0.8694882845,8.79399243658
1721,QChem B3LYP/def2-SVP DFT,-0.192,-0.087,0.105,0.709793869502,0.624585824,17.4899153787,QChem BP86/def2-SVP DFT,-0.172,-0.108,0.064,0.723741521301,0.080358134,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.063,0.171,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.086,0.115,0.461891930475,0.8694882845,8.17568645354
1722,QChem B3LYP/def2-SVP DFT,-0.192,-0.088,0.104,0.769097244673,0.624585824,18.951200208,QChem BP86/def2-SVP DFT,-0.172,-0.108,0.064,0.723741521301,0.080358134,138.612128574,QChem M06-2X/def2-SVP DFT,-0.234,-0.063,0.171,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.087,0.114,0.496823620401,0.8694882845,8.79399243658
1723,QChem B3LYP/def2-SVP DFT,-0.191,-0.089,0.102,0.835366041435,0.5973744395,21.5217591991,QChem BP86/def2-SVP DFT,-0.172,-0.109,0.063,0.750900921586,0.080358134,143.813740162,QChem M06-2X/def2-SVP DFT,-0.234,-0.065,0.169,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.088,0.113,0.552486745766,0.8694882845,9.7792537715
1724,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1725,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
1726,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
1727,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
1728,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1729,QChem B3LYP/def2-SVP DFT,-0.188,-0.107,0.081,2.30462257159,0.515740286,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1730,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1731,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1732,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1733,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
1734,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.083,0.146,0.00672049285344,1.6314070505,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
1735,QChem B3LYP/def2-SVP DFT,-0.188,-0.107,0.081,2.30462257159,0.515740286,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
1736,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
1737,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
1738,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.201,-0.116,0.085,3.23875757209,0.8694882845,57.3274063941
1739,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.094,0.135,0.146566468274,1.6314070505,1.38267425144,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
1740,QChem B3LYP/def2-SVP DFT,-0.193,-0.117,0.076,3.62000430306,0.6517972085,85.4759975271,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.094,0.135,0.146566468274,1.6314070505,1.38267425144,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
1741,QChem B3LYP/def2-SVP DFT,-0.191,-0.118,0.073,3.77225466742,0.5973744395,97.1856079409,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1742,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.095,0.132,0.206631585,1.5769842815,2.01658684455,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1743,QChem B3LYP/def2-SVP DFT,-0.191,-0.118,0.073,3.77225466742,0.5973744395,97.1856079409,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1744,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1745,QChem B3LYP/def2-SVP DFT,-0.194,-0.116,0.078,3.47247124524,0.679008593,78.706567914,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.092,0.139,0.0707960952791,1.6858298195,0.646313400786,QChem PBE0/def2-SVP DFT,-0.203,-0.115,0.088,2.95888342209,0.9239110535,49.2884633879
1746,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.095,0.132,0.206631585,1.5769842815,2.01658684455,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1747,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1748,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1749,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.094,0.135,0.146566468274,1.6314070505,1.38267425144,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
1750,QChem B3LYP/def2-SVP DFT,-0.194,-0.117,0.077,3.61030897672,0.679008593,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.136,0.045,5.33312551607,0.3252605945,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.202,-0.116,0.086,3.16277257168,0.896699669,54.2835874937
1751,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1752,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.18,-0.137,0.043,5.22112324013,0.29804921,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.094,0.134,0.16602255397,1.604195666,1.59278566702,QChem PBE0/def2-SVP DFT,-0.201,-0.117,0.084,3.3839787672,0.8694882845,59.8978842035
1753,QChem B3LYP/def2-SVP DFT,-0.191,-0.117,0.074,3.60838385584,0.5973744395,92.9637603056,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1754,QChem B3LYP/def2-SVP DFT,-0.192,-0.117,0.075,3.62046730317,0.624585824,89.2113463989,QChem BP86/def2-SVP DFT,-0.179,-0.137,0.042,4.89502672948,0.2708378255,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.117,0.083,3.42289183448,0.8422769,62.5440316034
1755,QChem B3LYP/def2-SVP DFT,-0.202,-0.091,0.111,0.669143155735,0.896699669,11.4846990155,QChem BP86/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem M06-2X/def2-SVP DFT,-0.244,-0.064,0.18,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.09,0.122,0.385573555648,1.168813514,5.07702852263
1756,QChem B3LYP/def2-SVP DFT,-0.201,-0.089,0.112,0.593501581411,0.8694882845,10.5052340583,QChem BP86/def2-SVP DFT,-0.183,-0.111,0.072,2.48884347545,0.3796833635,100.884304316,QChem M06-2X/def2-SVP DFT,-0.244,-0.062,0.182,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.088,0.123,0.347885717265,1.1416021295,4.68996299216
1757,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1758,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1759,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1760,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1761,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1762,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1763,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.08,0.152,2.58749389798e-05,1.713041204,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1764,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1765,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1766,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1767,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1768,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1769,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1770,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
1771,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.081,0.15,0.000324425970986,1.6858298195,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1772,QChem B3LYP/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.08,0.151,9.32456842834e-05,1.6858298195,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
1773,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1774,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.165,-0.136,0.029,-2.56706281564,-0.1101215575,358.766379496,QChem M06-2X/def2-SVP DFT,-0.216,-0.098,0.118,0.560792449174,1.277659052,6.75514644285,QChem PBE0/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584
1775,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1776,QChem B3LYP/def2-SVP DFT,-0.179,-0.118,0.061,2.71351206283,0.2708378255,154.194905621,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1777,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1778,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1779,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1780,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.165,-0.136,0.029,-2.56706281564,-0.1101215575,358.766379496,QChem M06-2X/def2-SVP DFT,-0.216,-0.098,0.118,0.560792449174,1.277659052,6.75514644285,QChem PBE0/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584
1781,QChem B3LYP/def2-SVP DFT,-0.179,-0.118,0.061,2.71351206283,0.2708378255,154.194905621,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1782,QChem B3LYP/def2-SVP DFT,-0.179,-0.118,0.061,2.71351206283,0.2708378255,154.194905621,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1783,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1784,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1785,QChem B3LYP/def2-SVP DFT,-0.179,-0.118,0.061,2.71351206283,0.2708378255,154.194905621,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
1786,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.166,-0.136,0.03,-1.87092644929,-0.082910173,347.293360415,QChem M06-2X/def2-SVP DFT,-0.217,-0.098,0.119,0.538073869242,1.3048704365,6.34632190602,QChem PBE0/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584
1787,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.165,-0.136,0.029,-2.56706281564,-0.1101215575,358.766379496,QChem M06-2X/def2-SVP DFT,-0.216,-0.098,0.118,0.560792449174,1.277659052,6.75514644285,QChem PBE0/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584
1788,QChem B3LYP/def2-SVP DFT,-0.178,-0.118,0.06,2.53780751055,0.243626441,160.317836957,QChem BP86/def2-SVP DFT,-0.165,-0.136,0.029,-2.56706281564,-0.1101215575,358.766379496,QChem M06-2X/def2-SVP DFT,-0.216,-0.098,0.118,0.560792449174,1.277659052,6.75514644285,QChem PBE0/def2-SVP DFT,-0.187,-0.119,0.068,3.78181566395,0.4885289015,119.140023584
1789,QChem B3LYP/def2-SVP DFT,-0.19,-0.09,0.1,0.917930590892,0.570163055,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1790,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.065,0.165,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1791,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155
1792,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1793,QChem B3LYP/def2-SVP DFT,-0.19,-0.09,0.1,0.917930590892,0.570163055,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1794,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1795,QChem B3LYP/def2-SVP DFT,-0.19,-0.089,0.101,0.864617524549,0.570163055,23.3384789536,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1796,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155
1797,QChem B3LYP/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065,QChem BP86/def2-SVP DFT,-0.171,-0.11,0.061,0.532474906718,0.0531467495,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1798,QChem B3LYP/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.065,0.166,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.088,0.111,0.60822539589,0.8150655155,11.4846990155
1799,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.171,-0.11,0.061,0.532474906718,0.0531467495,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1800,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.065,0.165,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1801,QChem B3LYP/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065,QChem BP86/def2-SVP DFT,-0.172,-0.11,0.062,0.775291721426,0.080358134,148.485104985,QChem M06-2X/def2-SVP DFT,-0.23,-0.065,0.165,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.089,0.11,0.663597055112,0.8150655155,12.5302437172
1802,QChem B3LYP/def2-SVP DFT,-0.184,-0.087,0.097,0.795051531964,0.406894748,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.226,-0.062,0.164,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.086,0.108,0.635470598627,0.679008593,14.4034914319
1803,QChem B3LYP/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065,QChem BP86/def2-SVP DFT,-0.171,-0.11,0.061,0.532474906718,0.0531467495,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1804,QChem B3LYP/def2-SVP DFT,-0.183,-0.087,0.096,0.789708530143,0.3796833635,32.0105287702,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.225,-0.062,0.163,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589
1805,QChem B3LYP/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065,QChem BP86/def2-SVP DFT,-0.171,-0.11,0.061,0.532474906718,0.0531467495,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.064,0.166,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172
1806,QChem B3LYP/def2-SVP DFT,-0.201,-0.113,0.088,2.7845910718,0.8694882845,49.2884633879,QChem BP86/def2-SVP DFT,-0.184,-0.133,0.051,5.7448764462,0.406894748,217.293230097,QChem M06-2X/def2-SVP DFT,-0.242,-0.091,0.151,0.000109801795419,1.985155049,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.21,-0.113,0.097,2.17746253392,1.114390745,30.0718939897
1807,QChem B3LYP/def2-SVP DFT,-0.201,-0.113,0.088,2.7845910718,0.8694882845,49.2884633879,QChem BP86/def2-SVP DFT,-0.184,-0.133,0.051,5.7448764462,0.406894748,217.293230097,QChem M06-2X/def2-SVP DFT,-0.242,-0.091,0.151,0.000109801795419,1.985155049,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.21,-0.113,0.097,2.17746253392,1.114390745,30.0718939897
1808,QChem B3LYP/def2-SVP DFT,-0.2,-0.113,0.087,2.83224927616,0.8422769,51.7516465031,QChem BP86/def2-SVP DFT,-0.183,-0.133,0.05,5.50900836044,0.3796833635,223.305515752,QChem M06-2X/def2-SVP DFT,-0.241,-0.091,0.15,0.000376792347095,1.9579436645,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.21,-0.113,0.097,2.17746253392,1.114390745,30.0718939897
1809,QChem B3LYP/def2-SVP DFT,-0.199,-0.113,0.086,2.87483863959,0.8150655155,54.2835874937,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.24,-0.091,0.149,0.000985223179951,1.93073228,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.209,-0.113,0.096,2.26123896203,1.0871793605,32.0105287702
1810,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1811,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1812,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.12,0.05,0.376308672835,0.025935365,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
1813,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1814,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
1815,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1816,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1817,QChem B3LYP/def2-SVP DFT,-0.183,-0.1,0.083,1.54297842504,0.3796833635,62.5440316034,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.192,-0.098,0.094,1.46228222646,0.624585824,36.0318586839
1818,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1819,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.12,0.05,0.376308672835,0.025935365,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
1820,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1821,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1822,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1823,QChem B3LYP/def2-SVP DFT,-0.185,-0.099,0.086,1.53114695648,0.4341061325,54.2835874937,QChem BP86/def2-SVP DFT,-0.169,-0.12,0.049,-0.0190014002825,-0.0012760195,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.073,0.152,2.29978042192e-05,1.5225615125,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.194,-0.098,0.096,1.41227909748,0.679008593,32.0105287702
1824,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1825,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
1826,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
1827,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
1828,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
1829,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
1830,QChem B3LYP/def2-SVP DFT,-0.188,-0.081,0.107,0.519280988839,0.515740286,15.4959766597,QChem BP86/def2-SVP DFT,-0.169,-0.103,0.066,-0.0106651379589,-0.0012760195,128.634289942,QChem M06-2X/def2-SVP DFT,-0.231,-0.055,0.176,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.08,0.118,0.345806376923,0.787854131,6.75514644285
1831,QChem B3LYP/def2-SVP DFT,-0.196,-0.082,0.114,0.419081005553,0.733431362,8.79399243658,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.239,-0.056,0.183,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.081,0.125,0.25750391067,1.005545207,3.94121217694
1832,QChem B3LYP/def2-SVP DFT,-0.196,-0.082,0.114,0.419081005553,0.733431362,8.79399243658,QChem BP86/def2-SVP DFT,-0.177,-0.105,0.072,1.41861154093,0.2164150565,100.884304316,QChem M06-2X/def2-SVP DFT,-0.239,-0.057,0.182,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1833,QChem B3LYP/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354,QChem BP86/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.241,-0.056,0.185,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.081,0.126,0.241719896508,1.0327565915,3.60215180532
1834,QChem B3LYP/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.239,-0.057,0.182,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1835,QChem B3LYP/def2-SVP DFT,-0.196,-0.084,0.112,0.500630866411,0.733431362,10.5052340583,QChem BP86/def2-SVP DFT,-0.178,-0.106,0.072,1.59698353002,0.243626441,100.884304316,QChem M06-2X/def2-SVP DFT,-0.239,-0.059,0.18,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.083,0.123,0.306424459573,1.005545207,4.68996299216
1836,QChem B3LYP/def2-SVP DFT,-0.188,-0.081,0.107,0.519280988839,0.515740286,15.4959766597,QChem BP86/def2-SVP DFT,-0.169,-0.103,0.066,-0.0106651379589,-0.0012760195,128.634289942,QChem M06-2X/def2-SVP DFT,-0.231,-0.056,0.175,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.081,0.116,0.381042961555,0.7606427465,7.7097590063
1837,QChem B3LYP/def2-SVP DFT,-0.188,-0.081,0.107,0.519280988839,0.515740286,15.4959766597,QChem BP86/def2-SVP DFT,-0.171,-0.103,0.068,0.411421328667,0.0531467495,119.140023584,QChem M06-2X/def2-SVP DFT,-0.232,-0.056,0.176,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.08,0.118,0.345806376923,0.787854131,6.75514644285
1838,QChem B3LYP/def2-SVP DFT,-0.197,-0.083,0.114,0.434629528522,0.7606427465,8.79399243658,QChem BP86/def2-SVP DFT,-0.178,-0.106,0.072,1.59698353002,0.243626441,100.884304316,QChem M06-2X/def2-SVP DFT,-0.24,-0.058,0.182,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.083,0.124,0.287327326533,1.0327565915,4.28180163462
1839,QChem B3LYP/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715,QChem BP86/def2-SVP DFT,-0.178,-0.106,0.072,1.59698353002,0.243626441,100.884304316,QChem M06-2X/def2-SVP DFT,-0.24,-0.057,0.183,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1840,QChem B3LYP/def2-SVP DFT,-0.188,-0.08,0.108,0.482671046669,0.515740286,14.4034914319,QChem BP86/def2-SVP DFT,-0.169,-0.102,0.067,-0.0102900119993,-0.0012760195,124.10982325,QChem M06-2X/def2-SVP DFT,-0.231,-0.054,0.177,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.079,0.119,0.324878017624,0.787854131,6.34632190602
1841,QChem B3LYP/def2-SVP DFT,-0.188,-0.082,0.106,0.553085176518,0.515740286,16.5047347589,QChem BP86/def2-SVP DFT,-0.17,-0.105,0.065,0.224641727986,0.025935365,133.304758961,QChem M06-2X/def2-SVP DFT,-0.231,-0.057,0.174,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.082,0.116,0.394674468048,0.787854131,7.7097590063
1842,QChem B3LYP/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.24,-0.056,0.184,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.081,0.126,0.241719896508,1.0327565915,3.60215180532
1843,QChem B3LYP/def2-SVP DFT,-0.189,-0.082,0.107,0.546679187185,0.5429516705,15.4959766597,QChem BP86/def2-SVP DFT,-0.17,-0.104,0.066,0.216771174532,0.025935365,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.056,0.176,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.081,0.117,0.366367484808,0.787854131,7.15679691564
1844,QChem B3LYP/def2-SVP DFT,-0.196,-0.082,0.114,0.419081005553,0.733431362,8.79399243658,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.24,-0.056,0.184,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1845,QChem B3LYP/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.239,-0.057,0.182,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1846,QChem B3LYP/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.239,-0.057,0.182,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1847,QChem B3LYP/def2-SVP DFT,-0.196,-0.084,0.112,0.500630866411,0.733431362,10.5052340583,QChem BP86/def2-SVP DFT,-0.178,-0.106,0.072,1.59698353002,0.243626441,100.884304316,QChem M06-2X/def2-SVP DFT,-0.239,-0.058,0.181,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.083,0.123,0.306424459573,1.005545207,4.68996299216
1848,QChem B3LYP/def2-SVP DFT,-0.197,-0.082,0.115,0.404070707847,0.7606427465,8.17568645354,QChem BP86/def2-SVP DFT,-0.178,-0.104,0.074,1.47160249658,0.243626441,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.239,-0.056,0.183,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.081,0.126,0.241719896508,1.0327565915,3.60215180532
1849,QChem B3LYP/def2-SVP DFT,-0.196,-0.083,0.113,0.466034003744,0.733431362,9.7792537715,QChem BP86/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.239,-0.057,0.182,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.082,0.124,0.279756738823,1.005545207,4.28180163462
1850,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1851,QChem B3LYP/def2-SVP DFT,-0.184,-0.107,0.077,2.16347153251,0.406894748,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.084,0.14,0.0469107186505,1.495350128,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1852,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1853,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.084,0.14,0.0469107186505,1.495350128,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1854,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1855,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1856,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1857,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.084,0.14,0.0469107186505,1.495350128,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1858,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1859,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.084,0.14,0.0469107186505,1.495350128,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1860,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1861,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1862,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1863,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1864,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1865,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
1866,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1867,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1868,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1869,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1870,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1871,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1872,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1873,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1874,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.075,0.147,0.00287235842012,1.440927359,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1875,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1876,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1877,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909
1878,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1879,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
1880,QChem B3LYP/def2-SVP DFT,-0.183,-0.1,0.083,1.54297842504,0.3796833635,62.5440316034,QChem BP86/def2-SVP DFT,-0.164,-0.117,0.047,-2.1114680185,-0.137332942,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.078,0.145,0.00957128084272,1.4681387435,0.100334559226,QChem PBE0/def2-SVP DFT,-0.191,-0.099,0.092,1.56547744585,0.5973744395,40.3318149771
1881,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.115,0.049,-2.04504570887,-0.137332942,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
1882,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909
1883,QChem B3LYP/def2-SVP DFT,-0.187,-0.111,0.076,2.7132315121,0.4885289015,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
1884,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1885,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1886,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1887,QChem B3LYP/def2-SVP DFT,-0.187,-0.111,0.076,2.7132315121,0.4885289015,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
1888,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.173,-0.131,0.042,1.94417329766,0.1075695185,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.197,-0.111,0.086,2.68288268486,0.7606427465,54.2835874937
1889,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1890,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.087,0.142,0.0308428036351,1.6314070505,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1891,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1892,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1893,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
1894,QChem B3LYP/def2-SVP DFT,-0.187,-0.111,0.076,2.7132315121,0.4885289015,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
1895,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1896,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1897,QChem B3LYP/def2-SVP DFT,-0.186,-0.11,0.076,2.56210271361,0.461317517,85.4759975271,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1898,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1899,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
1900,QChem B3LYP/def2-SVP DFT,-0.187,-0.11,0.077,2.59752276577,0.4885289015,81.8307794649,QChem BP86/def2-SVP DFT,-0.172,-0.13,0.042,1.45236439236,0.080358134,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
1901,QChem B3LYP/def2-SVP DFT,-0.183,-0.111,0.072,2.48884347545,0.3796833635,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.129,0.039,-0.543460025634,-0.028487404,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.091,0.131,0.20937543717,1.440927359,2.23630601004,QChem PBE0/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076
1902,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1903,QChem B3LYP/def2-SVP DFT,-0.184,-0.11,0.074,2.45780927778,0.406894748,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
1904,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
1905,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
1906,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976
1907,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1908,QChem B3LYP/def2-SVP DFT,-0.184,-0.11,0.074,2.45780927778,0.406894748,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
1909,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.092,0.131,0.213329415481,1.4681387435,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1910,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976
1911,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1912,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976
1913,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1914,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976
1915,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976
1916,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
1917,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1918,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1919,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1920,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1921,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1922,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1923,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1924,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1925,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.087,0.134,0.146309294838,1.4137159745,1.59278566702,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1926,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1927,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
1928,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1929,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
1930,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
1931,QChem B3LYP/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
1932,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1933,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
1934,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.086,0.145,0.0109904807886,1.6858298195,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.108,0.092,2.20726800969,0.8422769,40.3318149771
1935,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.108,0.092,2.20726800969,0.8422769,40.3318149771
1936,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.176,-0.128,0.048,2.85432361923,0.189203672,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1937,QChem B3LYP/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914,QChem BP86/def2-SVP DFT,-0.174,-0.13,0.044,2.28515434891,0.134780903,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.111,0.087,2.64924669339,0.787854131,51.7516465031
1938,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
1939,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1940,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1941,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1942,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1943,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.088,0.143,0.0238409073185,1.6858298195,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
1944,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1945,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
1946,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.088,0.143,0.0238409073185,1.6858298195,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
1947,QChem B3LYP/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976,QChem BP86/def2-SVP DFT,-0.181,-0.134,0.047,5.00082014529,0.3252605945,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1948,QChem B3LYP/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.237,-0.091,0.146,0.00761725943299,1.8490981265,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.207,-0.114,0.093,2.54283393842,1.0327565915,37.8937522075
1949,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1950,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1951,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.114,0.092,2.63512838557,1.005545207,40.3318149771
1952,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1953,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1954,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1955,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.237,-0.092,0.145,0.012054880748,1.8490981265,0.100334559226,QChem PBE0/def2-SVP DFT,-0.207,-0.114,0.093,2.54283393842,1.0327565915,37.8937522075
1956,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1957,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.181,-0.135,0.046,5.15450978691,0.3252605945,243.895341003,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1958,QChem B3LYP/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976,QChem BP86/def2-SVP DFT,-0.181,-0.134,0.047,5.00082014529,0.3252605945,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.092,0.145,0.012054880748,1.8490981265,0.100334559226,QChem PBE0/def2-SVP DFT,-0.206,-0.114,0.092,2.63512838557,1.005545207,40.3318149771
1959,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477
1960,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.093,0.144,0.0172079030536,1.8490981265,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.114,0.092,2.63512838557,1.005545207,40.3318149771
1961,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1962,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1963,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1964,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1965,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1966,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1967,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1968,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1969,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1970,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1971,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1972,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
1973,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1974,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
1975,QChem B3LYP/def2-SVP DFT,-0.222,-0.131,0.091,3.96629433882,1.440927359,42.3633640477,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1976,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1977,QChem B3LYP/def2-SVP DFT,-0.222,-0.131,0.091,3.96629433882,1.440927359,42.3633640477,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1978,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1979,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1980,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1981,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1982,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1983,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1984,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1985,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1986,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1987,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1988,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1989,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1990,QChem B3LYP/def2-SVP DFT,-0.222,-0.132,0.09,4.19482993042,1.440927359,44.8043166441,QChem BP86/def2-SVP DFT,-0.206,-0.153,0.053,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.26,-0.106,0.154,9.81252162761e-07,2.47495997,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.231,-0.131,0.1,2.71409160728,1.6858298195,24.7775498045
1991,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1992,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1993,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1994,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1995,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1996,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1997,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1998,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
1999,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.076,0.156,5.52507922351e-09,1.713041204,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2000,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2001,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2002,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2003,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2004,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2005,QChem B3LYP/def2-SVP DFT,-0.192,-0.098,0.094,1.46228222646,0.624585824,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2006,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2007,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.201,-0.098,0.103,1.14143671076,0.8694882845,20.2039222554
2008,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.176,-0.118,0.058,2.10017743148,0.189203672,170.833883502,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.202,-0.098,0.104,1.10417050504,0.896699669,18.951200208
2009,QChem B3LYP/def2-SVP DFT,-0.184,-0.099,0.085,1.51564255623,0.406894748,57.3274063941,QChem BP86/def2-SVP DFT,-0.167,-0.119,0.048,-0.840271047054,-0.0556987885,232.178091878,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.194,-0.098,0.096,1.41227909748,0.679008593,32.0105287702
2010,QChem B3LYP/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.078,0.149,0.000804710981759,1.5769842815,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
2011,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.117,0.049,-1.23462798544,-0.082910173,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
2012,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.117,0.049,-1.23462798544,-0.082910173,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
2013,QChem B3LYP/def2-SVP DFT,-0.182,-0.099,0.083,1.43239528331,0.352471979,62.5440316034,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.192,-0.098,0.094,1.46228222646,0.624585824,36.0318586839
2014,QChem B3LYP/def2-SVP DFT,-0.183,-0.099,0.084,1.47769724245,0.3796833635,59.8978842035,QChem BP86/def2-SVP DFT,-0.167,-0.119,0.048,-0.840271047054,-0.0556987885,232.178091878,QChem M06-2X/def2-SVP DFT,-0.224,-0.076,0.148,0.00164545862191,1.495350128,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
2015,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.117,0.049,-1.23462798544,-0.082910173,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.074,0.149,0.00074916876693,1.4681387435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2016,QChem B3LYP/def2-SVP DFT,-0.184,-0.099,0.085,1.51564255623,0.406894748,57.3274063941,QChem BP86/def2-SVP DFT,-0.167,-0.119,0.048,-0.840271047054,-0.0556987885,232.178091878,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.193,-0.099,0.094,1.52598960242,0.6517972085,36.0318586839
2017,QChem B3LYP/def2-SVP DFT,-0.184,-0.099,0.085,1.51564255623,0.406894748,57.3274063941,QChem BP86/def2-SVP DFT,-0.167,-0.119,0.048,-0.840271047054,-0.0556987885,232.178091878,QChem M06-2X/def2-SVP DFT,-0.224,-0.076,0.148,0.00164545862191,1.495350128,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
2018,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
2019,QChem B3LYP/def2-SVP DFT,-0.182,-0.099,0.083,1.43239528331,0.352471979,62.5440316034,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.192,-0.098,0.094,1.46228222646,0.624585824,36.0318586839
2020,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.117,0.048,-1.66129208401,-0.1101215575,232.178091878,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2021,QChem B3LYP/def2-SVP DFT,-0.183,-0.098,0.085,1.41428284941,0.3796833635,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.192,-0.098,0.094,1.46228222646,0.624585824,36.0318586839
2022,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.117,0.048,-1.66129208401,-0.1101215575,232.178091878,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2023,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
2024,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.2,-0.095,0.105,0.957183075681,0.8422769,17.4899153787
2025,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.069,0.162,6.889711554590002e-22,1.6858298195,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2026,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2027,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2028,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2029,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.069,0.162,6.889711554590002e-22,1.6858298195,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2030,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.119,0.055,1.65772304679,0.134780903,189.291538417,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
2031,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
2032,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2033,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2034,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.174,-0.119,0.055,1.65772304679,0.134780903,189.291538417,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
2035,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.175,-0.119,0.056,1.93174618703,0.1619922875,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
2036,QChem B3LYP/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909,QChem BP86/def2-SVP DFT,-0.174,-0.118,0.056,1.60725241598,0.134780903,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.094,0.105,0.926259424908,0.8150655155,17.4899153787
2037,QChem B3LYP/def2-SVP DFT,-0.194,-0.103,0.091,1.86903796476,0.679008593,42.3633640477,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2038,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2039,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2040,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2041,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.178,-0.127,0.051,3.43971950843,0.243626441,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.103,0.1,1.4874450595,0.9239110535,24.7775498045
2042,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.078,0.156,5.70060921636e-09,1.767463973,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
2043,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.178,-0.127,0.051,3.43971950843,0.243626441,217.293230097,QChem M06-2X/def2-SVP DFT,-0.236,-0.078,0.158,1.4560801455e-12,1.821886742,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.204,-0.103,0.101,1.44231921145,0.951122438,23.3384789536
2044,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2045,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2046,QChem B3LYP/def2-SVP DFT,-0.194,-0.103,0.091,1.86903796476,0.679008593,42.3633640477,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2047,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2048,QChem B3LYP/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.077,0.158,1.4343323849e-12,1.7946753575,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2049,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2050,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2051,QChem B3LYP/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.078,0.157,1.40053325597e-10,1.7946753575,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.203,-0.102,0.101,1.40105480524,0.9239110535,23.3384789536
2052,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2053,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2054,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2055,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2056,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2057,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.137,0.032,-0.028068403444,-0.0012760195,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
2058,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.137,0.032,-0.028068403444,-0.0012760195,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
2059,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2060,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2061,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2062,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2063,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2064,QChem B3LYP/def2-SVP DFT,-0.183,-0.116,0.067,3.06182340187,0.3796833635,124.10982325,QChem BP86/def2-SVP DFT,-0.168,-0.138,0.03,-0.642838335594,-0.028487404,347.293360415,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
2065,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.137,0.033,0.570262023078,0.025935365,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2066,QChem B3LYP/def2-SVP DFT,-0.185,-0.115,0.07,3.08976371162,0.4341061325,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.137,0.032,-0.028068403444,-0.0012760195,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
2067,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.171,-0.14,0.031,1.17643693279,0.0531467495,340.674423398,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
2068,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2069,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2070,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2071,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2072,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2073,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.124,0.048,1.21228154533,0.080358134,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2074,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2075,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2076,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2077,QChem B3LYP/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2078,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.124,0.048,1.21228154533,0.080358134,232.178091878,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2079,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2080,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839
2081,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.124,0.048,1.21228154533,0.080358134,232.178091878,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
2082,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2083,QChem B3LYP/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
2084,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.178,-0.13,0.048,3.67534465618,0.243626441,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
2085,QChem B3LYP/def2-SVP DFT,-0.195,-0.112,0.083,2.86997612582,0.7062199775,62.5440316034,QChem BP86/def2-SVP DFT,-0.181,-0.132,0.049,4.84350494034,0.3252605945,229.179560794,QChem M06-2X/def2-SVP DFT,-0.233,-0.089,0.144,0.0161949749462,1.7402525885,0.14322392765,QChem PBE0/def2-SVP DFT,-0.204,-0.112,0.092,2.49250826028,0.951122438,40.3318149771
2086,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.178,-0.13,0.048,3.67534465618,0.243626441,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
2087,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.178,-0.13,0.048,3.67534465618,0.243626441,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
2088,QChem B3LYP/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976,QChem BP86/def2-SVP DFT,-0.181,-0.132,0.049,4.84350494034,0.3252605945,229.179560794,QChem M06-2X/def2-SVP DFT,-0.233,-0.09,0.143,0.0246105509544,1.7402525885,0.217648979454,QChem PBE0/def2-SVP DFT,-0.204,-0.112,0.092,2.49250826028,0.951122438,40.3318149771
2089,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
2090,QChem B3LYP/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
2091,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.088,0.143,0.0238409073185,1.6858298195,0.217648979454,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
2092,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.178,-0.13,0.048,3.67534465618,0.243626441,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
2093,QChem B3LYP/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076,QChem BP86/def2-SVP DFT,-0.18,-0.132,0.048,4.49636569313,0.29804921,232.178091878,QChem M06-2X/def2-SVP DFT,-0.232,-0.09,0.142,0.0323861500155,1.713041204,0.29096389461,QChem PBE0/def2-SVP DFT,-0.203,-0.112,0.091,2.54315608499,0.9239110535,42.3633640477
2094,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.132,0.047,4.16408036132,0.2708378255,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.112,0.09,2.61047344727,0.896699669,44.8043166441
2095,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.178,-0.129,0.049,3.62787835518,0.243626441,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
2096,QChem B3LYP/def2-SVP DFT,-0.193,-0.111,0.082,2.78173020292,0.6517972085,65.6825638976,QChem BP86/def2-SVP DFT,-0.179,-0.13,0.049,4.0330872169,0.2708378255,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.202,-0.11,0.092,2.34988813498,0.896699669,40.3318149771
2097,QChem B3LYP/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.131,0.048,4.08585517466,0.2708378255,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.111,0.091,2.46825407163,0.896699669,42.3633640477
2098,QChem B3LYP/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976,QChem BP86/def2-SVP DFT,-0.18,-0.131,0.049,4.43829607862,0.29804921,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.112,0.09,2.61047344727,0.896699669,44.8043166441
2099,QChem B3LYP/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076,QChem BP86/def2-SVP DFT,-0.18,-0.132,0.048,4.49636569313,0.29804921,232.178091878,QChem M06-2X/def2-SVP DFT,-0.232,-0.09,0.142,0.0323861500155,1.713041204,0.29096389461,QChem PBE0/def2-SVP DFT,-0.203,-0.113,0.09,2.68969127143,0.9239110535,44.8043166441
2100,QChem B3LYP/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976,QChem BP86/def2-SVP DFT,-0.18,-0.131,0.049,4.43829607862,0.29804921,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.089,0.143,0.0242257291365,1.713041204,0.217648979454,QChem PBE0/def2-SVP DFT,-0.203,-0.112,0.091,2.54315608499,0.9239110535,42.3633640477
2101,QChem B3LYP/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976,QChem BP86/def2-SVP DFT,-0.18,-0.131,0.049,4.43829607862,0.29804921,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.089,0.143,0.0242257291365,1.713041204,0.217648979454,QChem PBE0/def2-SVP DFT,-0.203,-0.111,0.092,2.42119819763,0.9239110535,40.3318149771
2102,QChem B3LYP/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076,QChem BP86/def2-SVP DFT,-0.179,-0.132,0.047,4.16408036132,0.2708378255,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.202,-0.112,0.09,2.61047344727,0.896699669,44.8043166441
2103,QChem B3LYP/def2-SVP DFT,-0.169,-0.093,0.076,-0.00708686079129,-0.0012760195,85.4759975271,QChem BP86/def2-SVP DFT,-0.155,-0.113,0.042,-6.90838699777,-0.3822354025,278.159141026,QChem M06-2X/def2-SVP DFT,-0.208,-0.07,0.138,0.0571393486644,1.059967976,0.829640850935,QChem PBE0/def2-SVP DFT,-0.177,-0.092,0.085,0.806124608519,0.2164150565,57.3274063941
2104,QChem B3LYP/def2-SVP DFT,-0.173,-0.097,0.076,0.597428333185,0.1075695185,85.4759975271,QChem BP86/def2-SVP DFT,-0.158,-0.117,0.041,-5.58578739408,-0.300601249,285.983652168,QChem M06-2X/def2-SVP DFT,-0.212,-0.074,0.138,0.0630068496523,1.168813514,0.829640850935,QChem PBE0/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941
2105,QChem B3LYP/def2-SVP DFT,-0.172,-0.091,0.081,0.359086102937,0.080358134,68.7727422076,QChem BP86/def2-SVP DFT,-0.157,-0.112,0.045,-5.37496994647,-0.3278126335,252.346880717,QChem M06-2X/def2-SVP DFT,-0.212,-0.067,0.145,0.00761988091711,1.168813514,0.100334559226,QChem PBE0/def2-SVP DFT,-0.181,-0.09,0.091,0.895311791084,0.3252605945,42.3633640477
2106,QChem B3LYP/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem BP86/def2-SVP DFT,-0.155,-0.115,0.04,-7.17156408829,-0.3822354025,288.755697568,QChem M06-2X/def2-SVP DFT,-0.208,-0.071,0.137,0.0698660354993,1.059967976,1.01442733419,QChem PBE0/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034
2107,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2108,QChem B3LYP/def2-SVP DFT,-0.186,-0.11,0.076,2.56210271361,0.461317517,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
2109,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
2110,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.168,-0.129,0.039,-0.543460025634,-0.028487404,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2111,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.168,-0.129,0.039,-0.543460025634,-0.028487404,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2112,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2113,QChem B3LYP/def2-SVP DFT,-0.187,-0.11,0.077,2.59752276577,0.4885289015,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.129,0.041,0.481932245324,0.025935365,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
2114,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2115,QChem B3LYP/def2-SVP DFT,-0.186,-0.11,0.076,2.56210271361,0.461317517,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.087,0.139,0.0650824112896,1.549772897,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
2116,QChem B3LYP/def2-SVP DFT,-0.186,-0.11,0.076,2.56210271361,0.461317517,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
2117,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.168,-0.129,0.039,-0.543460025634,-0.028487404,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.087,0.138,0.082076227863,1.5225615125,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2118,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2119,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2120,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.226,-0.089,0.137,0.102150716521,1.549772897,1.01442733419,QChem PBE0/def2-SVP DFT,-0.195,-0.111,0.084,2.74855159228,0.7062199775,59.8978842035
2121,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.195,-0.111,0.084,2.74855159228,0.7062199775,59.8978842035
2122,QChem B3LYP/def2-SVP DFT,-0.187,-0.111,0.076,2.7132315121,0.4885289015,85.4759975271,QChem BP86/def2-SVP DFT,-0.17,-0.129,0.041,0.481932245324,0.025935365,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.196,-0.11,0.086,2.58690470749,0.733431362,54.2835874937
2123,QChem B3LYP/def2-SVP DFT,-0.186,-0.11,0.076,2.56210271361,0.461317517,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.11,0.085,2.6305993312,0.7062199775,57.3274063941
2124,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.088,0.137,0.100357123131,1.5225615125,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034
2125,QChem B3LYP/def2-SVP DFT,-0.185,-0.11,0.075,2.5163348229,0.4341061325,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035
2126,QChem B3LYP/def2-SVP DFT,-0.186,-0.111,0.075,2.67406803437,0.461317517,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.088,0.138,0.08354310311,1.549772897,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.111,0.084,2.74855159228,0.7062199775,59.8978842035
2127,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2128,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.114,0.057,0.612120128972,0.0531467495,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2129,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.068,0.162,6.778503063650002e-22,1.658618435,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
2130,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2131,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
2132,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.17,-0.112,0.058,0.287884836876,0.025935365,170.833883502,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.093,0.103,0.962825487509,0.733431362,20.2039222554
2133,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2134,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2135,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.112,0.058,0.287884836876,0.025935365,170.833883502,QChem M06-2X/def2-SVP DFT,-0.227,-0.07,0.157,1.23065094818e-10,1.5769842815,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.092,0.104,0.90312654882,0.733431362,18.951200208
2136,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
2137,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.093,0.103,0.962825487509,0.733431362,20.2039222554
2138,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2139,QChem B3LYP/def2-SVP DFT,-0.188,-0.092,0.096,1.07269515166,0.515740286,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
2140,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.093,0.103,0.962825487509,0.733431362,20.2039222554
2141,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.071,0.156,5.08625424139e-09,1.5769842815,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.093,0.103,0.962825487509,0.733431362,20.2039222554
2142,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.07,0.158,1.28209806072e-12,1.604195666,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.092,0.105,0.864412123363,0.7606427465,17.4899153787
2143,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.227,-0.071,0.156,5.08625424139e-09,1.5769842815,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991
2144,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.07,0.158,1.28209806072e-12,1.604195666,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.196,-0.093,0.103,0.962825487509,0.733431362,20.2039222554
2145,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2146,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2147,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
2148,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2149,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2150,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2151,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2152,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2153,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2154,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2155,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2156,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
2157,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2158,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
2159,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2160,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.231,-0.063,0.168,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
2161,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.064,0.168,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
2162,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
2163,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.085,0.146,0.00694468449833,1.6858298195,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.107,0.093,2.07383840926,0.8422769,37.8937522075
2164,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.084,0.147,0.00336054933421,1.6858298195,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
2165,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2166,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.085,0.146,0.00694468449833,1.6858298195,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.107,0.094,2.03564861014,0.8694882845,36.0318586839
2167,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.085,0.146,0.00694468449833,1.6858298195,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.107,0.093,2.07383840926,0.8422769,37.8937522075
2168,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.084,0.147,0.00336054933421,1.6858298195,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
2169,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.084,0.148,0.00188500229212,1.713041204,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
2170,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2171,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.084,0.147,0.00336054933421,1.6858298195,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
2172,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.085,0.146,0.00694468449833,1.6858298195,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.107,0.093,2.07383840926,0.8422769,37.8937522075
2173,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.085,0.146,0.00694468449833,1.6858298195,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.108,0.092,2.20726800969,0.8422769,40.3318149771
2174,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.084,0.147,0.00336054933421,1.6858298195,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2175,QChem B3LYP/def2-SVP DFT,-0.231,-0.113,0.118,0.739947509383,1.6858298195,6.75514644285,QChem BP86/def2-SVP DFT,-0.209,-0.135,0.074,6.56700419944,1.0871793605,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.276,-0.084,0.192,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.24,-0.11,0.13,0.308990124662,1.93073228,2.46303242457
2176,QChem B3LYP/def2-SVP DFT,-0.231,-0.113,0.118,0.739947509383,1.6858298195,6.75514644285,QChem BP86/def2-SVP DFT,-0.208,-0.136,0.072,6.94814320263,1.059967976,100.884304316,QChem M06-2X/def2-SVP DFT,-0.276,-0.084,0.192,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.24,-0.11,0.13,0.308990124662,1.93073228,2.46303242457
2177,QChem B3LYP/def2-SVP DFT,-0.23,-0.113,0.117,0.771289811625,1.658618435,7.15679691564,QChem BP86/def2-SVP DFT,-0.208,-0.136,0.072,6.94814320263,1.059967976,100.884304316,QChem M06-2X/def2-SVP DFT,-0.276,-0.084,0.192,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.11,0.129,0.340921281879,1.9035208955,2.75641148873
2178,QChem B3LYP/def2-SVP DFT,-0.232,-0.112,0.12,0.663266506332,1.713041204,5.95892397691,QChem BP86/def2-SVP DFT,-0.208,-0.136,0.072,6.94814320263,1.059967976,100.884304316,QChem M06-2X/def2-SVP DFT,-0.279,-0.08,0.199,0.0,2.9919762755,0.0,QChem PBE0/def2-SVP DFT,-0.241,-0.109,0.132,0.25654853221,1.9579436645,2.01658684455
2179,QChem B3LYP/def2-SVP DFT,-0.23,-0.114,0.116,0.83088267583,1.658618435,7.7097590063,QChem BP86/def2-SVP DFT,-0.208,-0.136,0.072,6.94814320263,1.059967976,100.884304316,QChem M06-2X/def2-SVP DFT,-0.276,-0.085,0.191,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.111,0.128,0.37520950826,1.9035208955,3.0336381277
2180,QChem B3LYP/def2-SVP DFT,-0.23,-0.112,0.118,0.728003838703,1.658618435,6.75514644285,QChem BP86/def2-SVP DFT,-0.207,-0.135,0.072,6.76977121355,1.0327565915,100.884304316,QChem M06-2X/def2-SVP DFT,-0.275,-0.084,0.191,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.11,0.129,0.340921281879,1.9035208955,2.75641148873
2181,QChem B3LYP/def2-SVP DFT,-0.233,-0.112,0.121,0.622180056957,1.7402525885,5.50239020185,QChem BP86/def2-SVP DFT,-0.209,-0.136,0.073,6.86523752238,1.0871793605,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.28,-0.081,0.199,0.0,3.01918766,0.0,QChem PBE0/def2-SVP DFT,-0.243,-0.109,0.134,0.208265252109,2.0123664335,1.59278566702
2182,QChem B3LYP/def2-SVP DFT,-0.229,-0.112,0.117,0.758635988912,1.6314070505,7.15679691564,QChem BP86/def2-SVP DFT,-0.207,-0.136,0.071,7.06124504614,1.0327565915,105.227897902,QChem M06-2X/def2-SVP DFT,-0.275,-0.083,0.192,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.109,0.13,0.304635274859,1.9035208955,2.46303242457
2183,QChem B3LYP/def2-SVP DFT,-0.23,-0.113,0.117,0.771289811625,1.658618435,7.15679691564,QChem BP86/def2-SVP DFT,-0.208,-0.135,0.073,6.69340514155,1.059967976,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.275,-0.084,0.191,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.11,0.129,0.340921281879,1.9035208955,2.75641148873
2184,QChem B3LYP/def2-SVP DFT,-0.229,-0.113,0.116,0.817251169337,1.6314070505,7.7097590063,QChem BP86/def2-SVP DFT,-0.207,-0.136,0.071,7.06124504614,1.0327565915,105.227897902,QChem M06-2X/def2-SVP DFT,-0.274,-0.085,0.189,0.0,2.855919353,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.111,0.128,0.37520950826,1.9035208955,3.0336381277
2185,QChem B3LYP/def2-SVP DFT,-0.229,-0.113,0.116,0.817251169337,1.6314070505,7.7097590063,QChem BP86/def2-SVP DFT,-0.207,-0.135,0.072,6.76977121355,1.0327565915,100.884304316,QChem M06-2X/def2-SVP DFT,-0.275,-0.084,0.191,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.239,-0.111,0.128,0.37520950826,1.9035208955,3.0336381277
2186,QChem B3LYP/def2-SVP DFT,-0.231,-0.113,0.118,0.739947509383,1.6858298195,6.75514644285,QChem BP86/def2-SVP DFT,-0.208,-0.135,0.073,6.69340514155,1.059967976,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.276,-0.084,0.192,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.24,-0.11,0.13,0.308990124662,1.93073228,2.46303242457
2187,QChem B3LYP/def2-SVP DFT,-0.231,-0.113,0.118,0.739947509383,1.6858298195,6.75514644285,QChem BP86/def2-SVP DFT,-0.208,-0.135,0.073,6.69340514155,1.059967976,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.275,-0.084,0.191,0.0,2.8831307375,0.0,QChem PBE0/def2-SVP DFT,-0.24,-0.11,0.13,0.308990124662,1.93073228,2.46303242457
2188,QChem B3LYP/def2-SVP DFT,-0.23,-0.112,0.118,0.728003838703,1.658618435,6.75514644285,QChem BP86/def2-SVP DFT,-0.207,-0.135,0.072,6.76977121355,1.0327565915,100.884304316,QChem M06-2X/def2-SVP DFT,-0.276,-0.085,0.191,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.24,-0.11,0.13,0.308990124662,1.93073228,2.46303242457
2189,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.091,0.134,0.157574014342,1.5225615125,1.59278566702,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2190,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2191,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2192,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.133,0.038,1.04276523759,0.0531467495,301.965567514,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2193,QChem B3LYP/def2-SVP DFT,-0.186,-0.114,0.072,3.02395944271,0.461317517,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2194,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2195,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.133,0.038,1.04276523759,0.0531467495,301.965567514,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
2196,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
2197,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2198,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2199,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
2200,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2201,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2202,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.091,0.134,0.157574014342,1.5225615125,1.59278566702,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2203,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.133,0.038,1.04276523759,0.0531467495,301.965567514,QChem M06-2X/def2-SVP DFT,-0.225,-0.094,0.131,0.221237372104,1.5225615125,2.23630601004,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
2204,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2205,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
2206,QChem B3LYP/def2-SVP DFT,-0.185,-0.089,0.096,0.902903178749,0.4341061325,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2207,QChem B3LYP/def2-SVP DFT,-0.185,-0.089,0.096,0.902903178749,0.4341061325,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.225,-0.065,0.16,5.37443606422e-17,1.5225615125,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.194,-0.088,0.106,0.728175784811,0.679008593,16.5047347589
2208,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589
2209,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589
2210,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589
2211,QChem B3LYP/def2-SVP DFT,-0.185,-0.089,0.096,0.902903178749,0.4341061325,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2212,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2213,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2214,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.089,0.106,0.75735755286,0.7062199775,16.5047347589
2215,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2216,QChem B3LYP/def2-SVP DFT,-0.185,-0.089,0.096,0.902903178749,0.4341061325,32.0105287702,QChem BP86/def2-SVP DFT,-0.169,-0.109,0.06,-0.0132920378322,-0.0012760195,160.317836957,QChem M06-2X/def2-SVP DFT,-0.225,-0.065,0.16,5.37443606422e-17,1.5225615125,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.194,-0.088,0.106,0.728175784811,0.679008593,16.5047347589
2217,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2218,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597
2219,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.066,0.16,5.470488568510001e-17,1.549772897,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597
2220,QChem B3LYP/def2-SVP DFT,-0.184,-0.089,0.095,0.899045059345,0.406894748,34.0053274909,QChem BP86/def2-SVP DFT,-0.168,-0.109,0.059,-0.304725351536,-0.028487404,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.065,0.16,5.37443606422e-17,1.5225615125,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.193,-0.088,0.105,0.740717520274,0.6517972085,17.4899153787
2221,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2222,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2223,QChem B3LYP/def2-SVP DFT,-0.185,-0.09,0.095,0.95916935663,0.4341061325,34.0053274909,QChem BP86/def2-SVP DFT,-0.169,-0.11,0.059,-0.0136493830994,-0.0012760195,164.627847281,QChem M06-2X/def2-SVP DFT,-0.225,-0.066,0.159,1.7825629425099998e-14,1.5225615125,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.194,-0.089,0.105,0.771641171046,0.679008593,17.4899153787
2224,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2225,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
2226,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2227,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2228,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2229,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2230,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2231,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2232,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
2233,QChem B3LYP/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
2234,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2235,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2236,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
2237,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2238,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2239,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2240,QChem B3LYP/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.101,0.095,1.62053662677,0.733431362,34.0053274909
2241,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2242,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2243,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2244,QChem B3LYP/def2-SVP DFT,-0.186,-0.12,0.066,3.85575217439,0.461317517,128.634289942,QChem BP86/def2-SVP DFT,-0.174,-0.139,0.035,2.89565478534,0.134780903,330.648083889,QChem M06-2X/def2-SVP DFT,-0.224,-0.097,0.127,0.320054753175,1.495350128,3.29404081726,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2245,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2246,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2247,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.098,0.127,0.325878896155,1.5225615125,3.29404081726,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2248,QChem B3LYP/def2-SVP DFT,-0.186,-0.12,0.066,3.85575217439,0.461317517,128.634289942,QChem BP86/def2-SVP DFT,-0.174,-0.139,0.035,2.89565478534,0.134780903,330.648083889,QChem M06-2X/def2-SVP DFT,-0.224,-0.097,0.127,0.320054753175,1.495350128,3.29404081726,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2249,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2250,QChem B3LYP/def2-SVP DFT,-0.187,-0.12,0.067,3.93957009154,0.4885289015,124.10982325,QChem BP86/def2-SVP DFT,-0.174,-0.14,0.034,2.9589772479,0.134780903,337.878728583,QChem M06-2X/def2-SVP DFT,-0.225,-0.097,0.128,0.300117302495,1.5225615125,3.0336381277,QChem PBE0/def2-SVP DFT,-0.196,-0.12,0.076,4.07339069855,0.733431362,85.4759975271
2251,QChem B3LYP/def2-SVP DFT,-0.187,-0.072,0.115,0.259517651277,0.4885289015,8.17568645354,QChem BP86/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.23,-0.046,0.184,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.071,0.126,0.178030803654,0.7606427465,3.60215180532
2252,QChem B3LYP/def2-SVP DFT,-0.187,-0.074,0.113,0.310419068104,0.4885289015,9.7792537715,QChem BP86/def2-SVP DFT,-0.17,-0.096,0.074,0.156660121648,0.025935365,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.23,-0.048,0.182,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.072,0.125,0.194788340179,0.7606427465,3.94121217694
2253,QChem B3LYP/def2-SVP DFT,-0.185,-0.074,0.111,0.323942516616,0.4341061325,11.4846990155,QChem BP86/def2-SVP DFT,-0.167,-0.096,0.071,-0.380828161842,-0.0556987885,105.227897902,QChem M06-2X/def2-SVP DFT,-0.226,-0.048,0.178,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.072,0.122,0.223994464799,0.679008593,5.07702852263
2254,QChem B3LYP/def2-SVP DFT,-0.184,-0.074,0.11,0.331279082943,0.406894748,12.5302437172,QChem BP86/def2-SVP DFT,-0.167,-0.096,0.071,-0.380828161842,-0.0556987885,105.227897902,QChem M06-2X/def2-SVP DFT,-0.226,-0.048,0.178,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.072,0.122,0.223994464799,0.679008593,5.07702852263
2255,QChem B3LYP/def2-SVP DFT,-0.182,-0.075,0.107,0.354891798763,0.352471979,15.4959766597,QChem BP86/def2-SVP DFT,-0.166,-0.096,0.07,-0.59011569909,-0.082910173,109.541058789,QChem M06-2X/def2-SVP DFT,-0.224,-0.049,0.175,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.073,0.119,0.257553011849,0.624585824,6.34632190602
2256,QChem B3LYP/def2-SVP DFT,-0.184,-0.074,0.11,0.331279082943,0.406894748,12.5302437172,QChem BP86/def2-SVP DFT,-0.167,-0.096,0.071,-0.380828161842,-0.0556987885,105.227897902,QChem M06-2X/def2-SVP DFT,-0.226,-0.049,0.177,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.073,0.12,0.252367109623,0.6517972085,5.95892397691
2257,QChem B3LYP/def2-SVP DFT,-0.187,-0.073,0.114,0.279144298826,0.4885289015,8.79399243658,QChem BP86/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.23,-0.047,0.183,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.071,0.126,0.178030803654,0.7606427465,3.60215180532
2258,QChem B3LYP/def2-SVP DFT,-0.188,-0.073,0.115,0.273972956934,0.515740286,8.17568645354,QChem BP86/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.23,-0.047,0.183,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.072,0.125,0.194788340179,0.7606427465,3.94121217694
2259,QChem B3LYP/def2-SVP DFT,-0.182,-0.075,0.107,0.354891798763,0.352471979,15.4959766597,QChem BP86/def2-SVP DFT,-0.165,-0.096,0.069,-0.817263902878,-0.1101215575,114.218791119,QChem M06-2X/def2-SVP DFT,-0.223,-0.05,0.173,0.0,1.4681387435,0.0,QChem PBE0/def2-SVP DFT,-0.191,-0.074,0.117,0.277790725817,0.5973744395,7.15679691564
2260,QChem B3LYP/def2-SVP DFT,-0.185,-0.074,0.111,0.323942516616,0.4341061325,11.4846990155,QChem BP86/def2-SVP DFT,-0.168,-0.096,0.072,-0.186736360857,-0.028487404,100.884304316,QChem M06-2X/def2-SVP DFT,-0.227,-0.048,0.179,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.073,0.121,0.242761084143,0.679008593,5.50239020185
2261,QChem B3LYP/def2-SVP DFT,-0.183,-0.074,0.109,0.335535126854,0.3796833635,13.6007861402,QChem BP86/def2-SVP DFT,-0.166,-0.096,0.07,-0.59011569909,-0.082910173,109.541058789,QChem M06-2X/def2-SVP DFT,-0.225,-0.049,0.176,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.073,0.119,0.257553011849,0.624585824,6.34632190602
2262,QChem B3LYP/def2-SVP DFT,-0.182,-0.075,0.107,0.354891798763,0.352471979,15.4959766597,QChem BP86/def2-SVP DFT,-0.166,-0.096,0.07,-0.59011569909,-0.082910173,109.541058789,QChem M06-2X/def2-SVP DFT,-0.224,-0.049,0.175,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.073,0.119,0.257553011849,0.624585824,6.34632190602
2263,QChem B3LYP/def2-SVP DFT,-0.185,-0.074,0.111,0.323942516616,0.4341061325,11.4846990155,QChem BP86/def2-SVP DFT,-0.168,-0.096,0.072,-0.186736360857,-0.028487404,100.884304316,QChem M06-2X/def2-SVP DFT,-0.227,-0.048,0.179,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.072,0.122,0.223994464799,0.679008593,5.07702852263
2264,QChem B3LYP/def2-SVP DFT,-0.186,-0.085,0.101,0.69955989972,0.461317517,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.107,0.063,0.242351190984,0.025935365,143.813740162,QChem M06-2X/def2-SVP DFT,-0.228,-0.061,0.167,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.084,0.112,0.500630866411,0.733431362,10.5052340583
2265,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.061,0.165,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
2266,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.225,-0.061,0.164,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
2267,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.061,0.165,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
2268,QChem B3LYP/def2-SVP DFT,-0.184,-0.084,0.1,0.655077759225,0.406894748,24.7775498045,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.06,0.166,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
2269,QChem B3LYP/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.107,0.062,-0.0123109796791,-0.0012760195,148.485104985,QChem M06-2X/def2-SVP DFT,-0.227,-0.061,0.166,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.085,0.11,0.5749789292,0.7062199775,12.5302437172
2270,QChem B3LYP/def2-SVP DFT,-0.183,-0.085,0.098,0.695226958976,0.3796833635,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.106,0.061,-0.558043671341,-0.0556987885,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.061,0.164,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402
2271,QChem B3LYP/def2-SVP DFT,-0.185,-0.086,0.099,0.751651693185,0.4341061325,26.6482262065,QChem BP86/def2-SVP DFT,-0.169,-0.107,0.062,-0.0123109796791,-0.0012760195,148.485104985,QChem M06-2X/def2-SVP DFT,-0.227,-0.062,0.165,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.085,0.11,0.5749789292,0.7062199775,12.5302437172
2272,QChem B3LYP/def2-SVP DFT,-0.184,-0.084,0.1,0.655077759225,0.406894748,24.7775498045,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.06,0.166,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
2273,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.107,0.062,-0.0123109796791,-0.0012760195,148.485104985,QChem M06-2X/def2-SVP DFT,-0.227,-0.061,0.166,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.085,0.11,0.5749789292,0.7062199775,12.5302437172
2274,QChem B3LYP/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.062,0.163,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319
2275,QChem B3LYP/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529,QChem BP86/def2-SVP DFT,-0.168,-0.108,0.06,-0.296747543208,-0.028487404,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.062,0.164,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.085,0.109,0.600055878897,0.679008593,13.6007861402
2276,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.061,0.165,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
2277,QChem B3LYP/def2-SVP DFT,-0.185,-0.084,0.101,0.658295493512,0.4341061325,23.3384789536,QChem BP86/def2-SVP DFT,-0.169,-0.106,0.063,-0.0119236743167,-0.0012760195,143.813740162,QChem M06-2X/def2-SVP DFT,-0.226,-0.06,0.166,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.083,0.111,0.50669579615,0.679008593,11.4846990155
2278,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.226,-0.061,0.165,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.085,0.109,0.600055878897,0.679008593,13.6007861402
2279,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.106,0.062,-0.274845213381,-0.028487404,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.06,0.166,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
2280,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.106,0.063,-0.0119236743167,-0.0012760195,143.813740162,QChem M06-2X/def2-SVP DFT,-0.227,-0.061,0.166,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.084,0.111,0.527001716098,0.7062199775,11.4846990155
2281,QChem B3LYP/def2-SVP DFT,-0.186,-0.085,0.101,0.69955989972,0.461317517,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.107,0.063,0.242351190984,0.025935365,143.813740162,QChem M06-2X/def2-SVP DFT,-0.228,-0.061,0.167,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.084,0.112,0.500630866411,0.733431362,10.5052340583
2282,QChem B3LYP/def2-SVP DFT,-0.183,-0.084,0.099,0.657419054196,0.3796833635,26.6482262065,QChem BP86/def2-SVP DFT,-0.167,-0.105,0.062,-0.537379447082,-0.0556987885,148.485104985,QChem M06-2X/def2-SVP DFT,-0.225,-0.06,0.165,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172
2283,QChem B3LYP/def2-SVP DFT,-0.182,-0.085,0.097,0.688712224121,0.352471979,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.106,0.06,-0.863658553958,-0.082910173,160.317836957,QChem M06-2X/def2-SVP DFT,-0.224,-0.061,0.163,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
2284,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.077,0.148,0.00167540158068,1.5225615125,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2285,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.077,0.147,0.00298084528992,1.495350128,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2286,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2287,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2288,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.077,0.148,0.00167540158068,1.5225615125,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2289,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.224,-0.077,0.147,0.00298084528992,1.495350128,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2290,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.077,0.148,0.00167540158068,1.5225615125,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2291,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.077,0.148,0.00167540158068,1.5225615125,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2292,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2293,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2294,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2295,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2296,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2297,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2298,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2299,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.223,-0.077,0.146,0.00604791791879,1.4681387435,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.193,-0.101,0.092,1.70809757115,0.6517972085,40.3318149771
2300,QChem B3LYP/def2-SVP DFT,-0.185,-0.102,0.083,1.76414470851,0.4341061325,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
2301,QChem B3LYP/def2-SVP DFT,-0.188,-0.107,0.081,2.30462257159,0.515740286,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2302,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2303,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2304,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2305,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
2306,QChem B3LYP/def2-SVP DFT,-0.188,-0.107,0.081,2.30462257159,0.515740286,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2307,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.081,0.149,0.00084636764288,1.658618435,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2308,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2309,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2310,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2311,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
2312,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
2313,QChem B3LYP/def2-SVP DFT,-0.188,-0.107,0.081,2.30462257159,0.515740286,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
2314,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
2315,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.113,0.046,-4.33249756053,-0.2733898645,243.895341003,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
2316,QChem B3LYP/def2-SVP DFT,-0.175,-0.09,0.085,0.603405194887,0.1619922875,57.3274063941,QChem BP86/def2-SVP DFT,-0.161,-0.112,0.049,-3.26067229403,-0.2189670955,229.179560794,QChem M06-2X/def2-SVP DFT,-0.216,-0.067,0.149,0.000651969890981,1.277659052,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.184,-0.089,0.095,0.899045059345,0.406894748,34.0053274909
2317,QChem B3LYP/def2-SVP DFT,-0.175,-0.091,0.084,0.63046100922,0.1619922875,59.8978842035,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.215,-0.068,0.147,0.00249265437583,1.2504476675,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075
2318,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.113,0.047,-3.78494758646,-0.24617848,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2319,QChem B3LYP/def2-SVP DFT,-0.173,-0.091,0.082,0.459083553324,0.1075695185,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.068,0.145,0.00779728091035,1.1960248985,0.100334559226,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
2320,QChem B3LYP/def2-SVP DFT,-0.173,-0.092,0.081,0.480682132228,0.1075695185,68.7727422076,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
2321,QChem B3LYP/def2-SVP DFT,-0.174,-0.091,0.083,0.547730149459,0.134780903,62.5440316034,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075
2322,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2323,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.113,0.047,-3.78494758646,-0.24617848,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.092,0.09,1.02611696413,0.352471979,44.8043166441
2324,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.159,-0.113,0.046,-4.33249756053,-0.2733898645,243.895341003,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477
2325,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2326,QChem B3LYP/def2-SVP DFT,-0.175,-0.091,0.084,0.63046100922,0.1619922875,59.8978842035,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.215,-0.068,0.147,0.00249265437583,1.2504476675,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.183,-0.09,0.093,0.934849267009,0.3796833635,37.8937522075
2327,QChem B3LYP/def2-SVP DFT,-0.174,-0.091,0.083,0.547730149459,0.134780903,62.5440316034,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2328,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.112,0.048,-3.71384467639,-0.24617848,232.178091878,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2329,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.113,0.047,-3.78494758646,-0.24617848,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2330,QChem B3LYP/def2-SVP DFT,-0.173,-0.092,0.081,0.480682132228,0.1075695185,68.7727422076,QChem BP86/def2-SVP DFT,-0.159,-0.112,0.047,-4.20331747844,-0.2733898645,236.623226078,QChem M06-2X/def2-SVP DFT,-0.213,-0.069,0.144,0.011130334409,1.1960248985,0.14322392765,QChem PBE0/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441
2331,QChem B3LYP/def2-SVP DFT,-0.174,-0.092,0.082,0.575215885804,0.134780903,65.6825638976,QChem BP86/def2-SVP DFT,-0.16,-0.113,0.047,-3.78494758646,-0.24617848,236.623226078,QChem M06-2X/def2-SVP DFT,-0.214,-0.069,0.145,0.00797468090358,1.223236283,0.100334559226,QChem PBE0/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771
2332,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
2333,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2334,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
2335,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2336,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2337,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2338,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
2339,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2340,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2341,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2342,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2343,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2344,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.102,0.087,1.82573507093,0.5429516705,51.7516465031
2345,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2346,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
2347,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2348,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.113,0.06,1.12052998367,0.1075695185,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
2349,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.172,-0.113,0.059,0.85957852221,0.080358134,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
2350,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2351,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.113,0.06,1.12052998367,0.1075695185,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
2352,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2353,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2354,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2355,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2356,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2357,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2358,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
2359,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2360,QChem B3LYP/def2-SVP DFT,-0.189,-0.093,0.096,1.12929247596,0.5429516705,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.112,0.06,0.837074478294,0.080358134,160.317836957,QChem M06-2X/def2-SVP DFT,-0.23,-0.07,0.16,5.854698585680001e-17,1.658618435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2361,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.172,-0.113,0.059,0.85957852221,0.080358134,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.072,0.157,1.27312152513e-10,1.6314070505,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2362,QChem B3LYP/def2-SVP DFT,-0.189,-0.093,0.096,1.12929247596,0.5429516705,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.113,0.059,0.85957852221,0.080358134,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2363,QChem B3LYP/def2-SVP DFT,-0.189,-0.093,0.096,1.12929247596,0.5429516705,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.113,0.059,0.85957852221,0.080358134,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.071,0.158,1.3038458213100002e-12,1.6314070505,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2364,QChem B3LYP/def2-SVP DFT,-0.19,-0.071,0.119,0.235111343258,0.570163055,6.34632190602,QChem BP86/def2-SVP DFT,-0.173,-0.094,0.079,0.524381731365,0.1075695185,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.233,-0.044,0.189,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.069,0.13,0.130441282746,0.8150655155,2.46303242457
2365,QChem B3LYP/def2-SVP DFT,-0.19,-0.069,0.121,0.203846317701,0.570163055,5.50239020185,QChem BP86/def2-SVP DFT,-0.173,-0.092,0.081,0.480682132228,0.1075695185,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.232,-0.042,0.19,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.067,0.132,0.106797690581,0.8150655155,2.01658684455
2366,QChem B3LYP/def2-SVP DFT,-0.19,-0.07,0.12,0.220759463722,0.570163055,5.95892397691,QChem BP86/def2-SVP DFT,-0.172,-0.094,0.078,0.410954018127,0.080358134,78.706567914,QChem M06-2X/def2-SVP DFT,-0.232,-0.044,0.188,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.068,0.131,0.118433936009,0.8150655155,2.23630601004
2367,QChem B3LYP/def2-SVP DFT,-0.191,-0.072,0.119,0.246332177554,0.5973744395,6.34632190602,QChem BP86/def2-SVP DFT,-0.173,-0.095,0.078,0.550113892086,0.1075695185,78.706567914,QChem M06-2X/def2-SVP DFT,-0.233,-0.045,0.188,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.07,0.13,0.134796132549,0.8422769,2.46303242457
2368,QChem B3LYP/def2-SVP DFT,-0.19,-0.069,0.121,0.203846317701,0.570163055,5.50239020185,QChem BP86/def2-SVP DFT,-0.173,-0.092,0.081,0.480682132228,0.1075695185,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.233,-0.043,0.19,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.067,0.132,0.106797690581,0.8150655155,2.01658684455
2369,QChem B3LYP/def2-SVP DFT,-0.191,-0.07,0.121,0.213575009311,0.5973744395,5.50239020185,QChem BP86/def2-SVP DFT,-0.173,-0.093,0.08,0.502498444778,0.1075695185,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.233,-0.044,0.189,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.068,0.132,0.11036318681,0.8422769,2.01658684455
2370,QChem B3LYP/def2-SVP DFT,-0.19,-0.07,0.12,0.220759463722,0.570163055,5.95892397691,QChem BP86/def2-SVP DFT,-0.173,-0.093,0.08,0.502498444778,0.1075695185,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.233,-0.044,0.189,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.068,0.131,0.118433936009,0.8150655155,2.23630601004
2371,QChem B3LYP/def2-SVP DFT,-0.19,-0.071,0.119,0.235111343258,0.570163055,6.34632190602,QChem BP86/def2-SVP DFT,-0.173,-0.095,0.078,0.550113892086,0.1075695185,78.706567914,QChem M06-2X/def2-SVP DFT,-0.233,-0.045,0.188,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.069,0.131,0.122387914321,0.8422769,2.23630601004
2372,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.167,-0.111,0.056,-0.66420398136,-0.0556987885,183.528414492,QChem M06-2X/def2-SVP DFT,-0.227,-0.062,0.165,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597
2373,QChem B3LYP/def2-SVP DFT,-0.175,-0.092,0.083,0.65831329119,0.1619922875,62.5440316034,QChem BP86/def2-SVP DFT,-0.159,-0.113,0.046,-4.33249756053,-0.2733898645,243.895341003,QChem M06-2X/def2-SVP DFT,-0.214,-0.068,0.146,0.0050390555168,1.223236283,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.184,-0.091,0.093,1.00184862832,0.406894748,37.8937522075
2374,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.062,0.165,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597
2375,QChem B3LYP/def2-SVP DFT,-0.18,-0.09,0.09,0.867681315811,0.29804921,44.8043166441,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045
2376,QChem B3LYP/def2-SVP DFT,-0.181,-0.089,0.092,0.85237681937,0.3252605945,40.3318149771,QChem BP86/def2-SVP DFT,-0.163,-0.111,0.052,-2.24532243855,-0.1645443265,210.011652048,QChem M06-2X/def2-SVP DFT,-0.222,-0.064,0.158,1.1516114971300002e-12,1.440927359,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991
2377,QChem B3LYP/def2-SVP DFT,-0.18,-0.09,0.09,0.867681315811,0.29804921,44.8043166441,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.189,-0.089,0.1,0.874121785614,0.5429516705,24.7775498045
2378,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.061,0.167,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402
2379,QChem B3LYP/def2-SVP DFT,-0.181,-0.089,0.092,0.85237681937,0.3252605945,40.3318149771,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.063,0.16,5.18233105563e-17,1.4681387435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554
2380,QChem B3LYP/def2-SVP DFT,-0.18,-0.091,0.089,0.908124824753,0.29804921,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065
2381,QChem B3LYP/def2-SVP DFT,-0.182,-0.089,0.093,0.8678499057,0.352471979,37.8937522075,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.063,0.16,5.18233105563e-17,1.4681387435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554
2382,QChem B3LYP/def2-SVP DFT,-0.186,-0.088,0.098,0.844704839079,0.461317517,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.111,0.056,-0.66420398136,-0.0556987885,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.062,0.167,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
2383,QChem B3LYP/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.061,0.166,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.086,0.108,0.635470598627,0.679008593,14.4034914319
2384,QChem B3LYP/def2-SVP DFT,-0.181,-0.089,0.092,0.85237681937,0.3252605945,40.3318149771,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.222,-0.063,0.159,1.68698846774e-14,1.440927359,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991
2385,QChem B3LYP/def2-SVP DFT,-0.18,-0.091,0.089,0.908124824753,0.29804921,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.189,-0.09,0.099,0.940116971162,0.5429516705,26.6482262065
2386,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529
2387,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.164,-0.11,0.054,-1.74623872417,-0.137332942,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045
2388,QChem B3LYP/def2-SVP DFT,-0.176,-0.089,0.087,0.636218282928,0.189203672,51.7516465031,QChem BP86/def2-SVP DFT,-0.161,-0.109,0.052,-2.98795919184,-0.2189670955,210.011652048,QChem M06-2X/def2-SVP DFT,-0.216,-0.065,0.151,7.0669169098e-05,1.277659052,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897
2389,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897
2390,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529
2391,QChem B3LYP/def2-SVP DFT,-0.176,-0.088,0.088,0.605936693104,0.189203672,49.2884633879,QChem BP86/def2-SVP DFT,-0.161,-0.109,0.052,-2.98795919184,-0.2189670955,210.011652048,QChem M06-2X/def2-SVP DFT,-0.216,-0.065,0.151,7.0669169098e-05,1.277659052,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897
2392,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.162,-0.11,0.052,-2.6166408152,-0.191755711,210.011652048,QChem M06-2X/def2-SVP DFT,-0.217,-0.066,0.151,7.21742701104e-05,1.3048704365,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897
2393,QChem B3LYP/def2-SVP DFT,-0.176,-0.089,0.087,0.636218282928,0.189203672,51.7516465031,QChem BP86/def2-SVP DFT,-0.161,-0.109,0.052,-2.98795919184,-0.2189670955,210.011652048,QChem M06-2X/def2-SVP DFT,-0.216,-0.065,0.151,7.0669169098e-05,1.277659052,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.185,-0.088,0.097,0.848221185885,0.4341061325,30.0718939897
2394,QChem B3LYP/def2-SVP DFT,-0.178,-0.09,0.088,0.7802290434,0.243626441,49.2884633879,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.218,-0.066,0.152,2.01206694585e-05,1.332081821,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
2395,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.164,-0.109,0.055,-1.68911157271,-0.137332942,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045
2396,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.162,-0.11,0.052,-2.6166408152,-0.191755711,210.011652048,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529
2397,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.162,-0.11,0.052,-2.6166408152,-0.191755711,210.011652048,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897
2398,QChem B3LYP/def2-SVP DFT,-0.177,-0.09,0.087,0.727719574312,0.2164150565,51.7516465031,QChem BP86/def2-SVP DFT,-0.162,-0.11,0.052,-2.6166408152,-0.191755711,210.011652048,QChem M06-2X/def2-SVP DFT,-0.217,-0.066,0.151,7.21742701104e-05,1.3048704365,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897
2399,QChem B3LYP/def2-SVP DFT,-0.177,-0.089,0.088,0.693082868252,0.2164150565,49.2884633879,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.217,-0.065,0.152,1.9709650207e-05,1.3048704365,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529
2400,QChem B3LYP/def2-SVP DFT,-0.179,-0.092,0.087,0.910722157081,0.2708378255,51.7516465031,QChem BP86/def2-SVP DFT,-0.163,-0.111,0.052,-2.24532243855,-0.1645443265,210.011652048,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897
2401,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075
2402,QChem B3LYP/def2-SVP DFT,-0.178,-0.093,0.085,0.907484315334,0.243626441,57.3274063941,QChem BP86/def2-SVP DFT,-0.162,-0.112,0.05,-2.78227575031,-0.191755711,223.305515752,QChem M06-2X/def2-SVP DFT,-0.218,-0.07,0.148,0.00146580086925,1.332081821,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839
2403,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075
2404,QChem B3LYP/def2-SVP DFT,-0.178,-0.095,0.083,0.990062716385,0.243626441,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.114,0.048,-2.89282363943,-0.191755711,232.178091878,QChem M06-2X/def2-SVP DFT,-0.218,-0.073,0.145,0.00868428087653,1.332081821,0.100334559226,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
2405,QChem B3LYP/def2-SVP DFT,-0.178,-0.094,0.084,0.94817459668,0.243626441,59.8978842035,QChem BP86/def2-SVP DFT,-0.162,-0.114,0.048,-2.89282363943,-0.191755711,232.178091878,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
2406,QChem B3LYP/def2-SVP DFT,-0.179,-0.093,0.086,0.955279092296,0.2708378255,54.2835874937,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.22,-0.07,0.15,0.000266822957267,1.38650459,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909
2407,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.161,-0.113,0.048,-3.30333415791,-0.2189670955,232.178091878,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075
2408,QChem B3LYP/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.07,0.149,0.000693626552102,1.3592932055,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839
2409,QChem B3LYP/def2-SVP DFT,-0.178,-0.093,0.085,0.907484315334,0.243626441,57.3274063941,QChem BP86/def2-SVP DFT,-0.162,-0.112,0.05,-2.78227575031,-0.191755711,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.07,0.149,0.000693626552102,1.3592932055,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839
2410,QChem B3LYP/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.071,0.148,0.00149574382802,1.3592932055,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839
2411,QChem B3LYP/def2-SVP DFT,-0.179,-0.093,0.086,0.955279092296,0.2708378255,54.2835874937,QChem BP86/def2-SVP DFT,-0.162,-0.112,0.05,-2.78227575031,-0.191755711,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.07,0.149,0.000693626552102,1.3592932055,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.092,0.096,1.07269515166,0.515740286,32.0105287702
2412,QChem B3LYP/def2-SVP DFT,-0.178,-0.093,0.085,0.907484315334,0.243626441,57.3274063941,QChem BP86/def2-SVP DFT,-0.162,-0.112,0.05,-2.78227575031,-0.191755711,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.07,0.149,0.000693626552102,1.3592932055,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909
2413,QChem B3LYP/def2-SVP DFT,-0.177,-0.094,0.083,0.879479574654,0.2164150565,62.5440316034,QChem BP86/def2-SVP DFT,-0.161,-0.113,0.048,-3.30333415791,-0.2189670955,232.178091878,QChem M06-2X/def2-SVP DFT,-0.218,-0.072,0.146,0.00548743880657,1.332081821,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.186,-0.094,0.092,1.20892713261,0.461317517,40.3318149771
2414,QChem B3LYP/def2-SVP DFT,-0.178,-0.095,0.083,0.990062716385,0.243626441,62.5440316034,QChem BP86/def2-SVP DFT,-0.162,-0.114,0.048,-2.89282363943,-0.191755711,232.178091878,QChem M06-2X/def2-SVP DFT,-0.219,-0.072,0.147,0.00270962811543,1.3592932055,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
2415,QChem B3LYP/def2-SVP DFT,-0.178,-0.093,0.085,0.907484315334,0.243626441,57.3274063941,QChem BP86/def2-SVP DFT,-0.162,-0.112,0.05,-2.78227575031,-0.191755711,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.07,0.149,0.000693626552102,1.3592932055,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.187,-0.092,0.095,1.0794179512,0.4885289015,34.0053274909
2416,QChem B3LYP/def2-SVP DFT,-0.179,-0.093,0.086,0.955279092296,0.2708378255,54.2835874937,QChem BP86/def2-SVP DFT,-0.163,-0.112,0.051,-2.323172836,-0.1645443265,217.293230097,QChem M06-2X/def2-SVP DFT,-0.22,-0.07,0.15,0.000266822957267,1.38650459,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897
2417,QChem B3LYP/def2-SVP DFT,-0.182,-0.092,0.09,1.02611696413,0.352471979,44.8043166441,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
2418,QChem B3LYP/def2-SVP DFT,-0.178,-0.094,0.084,0.94817459668,0.243626441,59.8978842035,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
2419,QChem B3LYP/def2-SVP DFT,-0.178,-0.094,0.084,0.94817459668,0.243626441,59.8978842035,QChem BP86/def2-SVP DFT,-0.162,-0.113,0.049,-2.85546343231,-0.191755711,229.179560794,QChem M06-2X/def2-SVP DFT,-0.218,-0.071,0.147,0.00265538468053,1.332081821,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075
2420,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2421,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2422,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.079,0.15,0.000313952695765,1.6314070505,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2423,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2424,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2425,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.079,0.149,0.000818596535466,1.604195666,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
2426,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2427,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2428,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.078,0.15,0.000308716058154,1.604195666,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.197,-0.101,0.096,1.58207107039,0.7606427465,32.0105287702
2429,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.078,0.15,0.000308716058154,1.604195666,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897
2430,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2431,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2432,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2433,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.079,0.149,0.000818596535466,1.604195666,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.197,-0.101,0.096,1.58207107039,0.7606427465,32.0105287702
2434,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.078,0.15,0.000308716058154,1.604195666,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
2435,QChem B3LYP/def2-SVP DFT,-0.19,-0.1,0.09,1.65985955738,0.570163055,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2436,QChem B3LYP/def2-SVP DFT,-0.189,-0.101,0.088,1.73883697003,0.5429516705,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.079,0.15,0.000313952695765,1.6314070505,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2437,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.239,-0.08,0.159,2.22857715814e-14,1.9035208955,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.207,-0.104,0.103,1.35577017865,1.0327565915,20.2039222554
2438,QChem B3LYP/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.238,-0.08,0.158,1.4995756667e-12,1.876309511,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.206,-0.104,0.102,1.40615042009,1.005545207,21.5217591991
2439,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
2440,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2441,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2442,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2443,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2444,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2445,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2446,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2447,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2448,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
2449,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2450,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
2451,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
2452,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2453,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2454,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
2455,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
2456,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
2457,QChem B3LYP/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172,QChem BP86/def2-SVP DFT,-0.179,-0.109,0.07,1.92769652929,0.2708378255,109.541058789,QChem M06-2X/def2-SVP DFT,-0.24,-0.062,0.178,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
2458,QChem B3LYP/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172,QChem BP86/def2-SVP DFT,-0.179,-0.107,0.072,1.7753555191,0.2708378255,100.884304316,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.085,0.122,0.340690474857,1.0327565915,5.07702852263
2459,QChem B3LYP/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172,QChem BP86/def2-SVP DFT,-0.179,-0.109,0.07,1.92769652929,0.2708378255,109.541058789,QChem M06-2X/def2-SVP DFT,-0.24,-0.062,0.178,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
2460,QChem B3LYP/def2-SVP DFT,-0.197,-0.086,0.111,0.567613555994,0.7606427465,11.4846990155,QChem BP86/def2-SVP DFT,-0.178,-0.107,0.071,1.66574197035,0.243626441,105.227897902,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.085,0.122,0.340690474857,1.0327565915,5.07702852263
2461,QChem B3LYP/def2-SVP DFT,-0.198,-0.088,0.11,0.641442523634,0.787854131,12.5302437172,QChem BP86/def2-SVP DFT,-0.179,-0.109,0.07,1.92769652929,0.2708378255,109.541058789,QChem M06-2X/def2-SVP DFT,-0.24,-0.062,0.178,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
2462,QChem B3LYP/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172,QChem BP86/def2-SVP DFT,-0.179,-0.107,0.072,1.7753555191,0.2708378255,100.884304316,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.085,0.122,0.340690474857,1.0327565915,5.07702852263
2463,QChem B3LYP/def2-SVP DFT,-0.203,-0.087,0.116,0.462832000514,0.9239110535,7.7097590063,QChem BP86/def2-SVP DFT,-0.184,-0.109,0.075,2.35860161144,0.406894748,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.246,-0.06,0.186,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.085,0.128,0.235752554697,1.1960248985,3.0336381277
2464,QChem B3LYP/def2-SVP DFT,-0.208,-0.085,0.123,0.323008962649,1.059967976,4.68996299216,QChem BP86/def2-SVP DFT,-0.188,-0.108,0.08,2.40922052305,0.515740286,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.251,-0.057,0.194,0.0,2.2300575095,0.0,QChem PBE0/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702
2465,QChem B3LYP/def2-SVP DFT,-0.203,-0.088,0.115,0.490802541789,0.9239110535,8.17568645354,QChem BP86/def2-SVP DFT,-0.184,-0.11,0.074,2.45780927778,0.406894748,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.245,-0.062,0.183,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532
2466,QChem B3LYP/def2-SVP DFT,-0.209,-0.084,0.125,0.278409100834,1.0871793605,3.94121217694,QChem BP86/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.252,-0.056,0.196,0.0,2.257268894,0.0,QChem PBE0/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075
2467,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.212,-0.088,0.124,0.325180265086,1.168813514,4.28180163462,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2468,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2469,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2470,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2471,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2472,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2473,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2474,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.213,-0.087,0.126,0.279933352221,1.1960248985,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
2475,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2476,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2477,QChem B3LYP/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.213,-0.087,0.126,0.279933352221,1.1960248985,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
2478,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.213,-0.087,0.126,0.279933352221,1.1960248985,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
2479,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2480,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.213,-0.087,0.126,0.279933352221,1.1960248985,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
2481,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.212,-0.088,0.124,0.325180265086,1.168813514,4.28180163462,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2482,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2483,QChem B3LYP/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.088,0.125,0.306282687719,1.1960248985,3.94121217694,QChem PBE0/def2-SVP DFT,-0.183,-0.107,0.076,2.10871631812,0.3796833635,85.4759975271
2484,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.213,-0.087,0.126,0.279933352221,1.1960248985,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
2485,QChem B3LYP/def2-SVP DFT,-0.178,-0.121,0.057,2.80597872662,0.243626441,177.258692052,QChem BP86/def2-SVP DFT,-0.157,-0.138,0.019,-9.18196994666,-0.3278126335,431.079894019,QChem M06-2X/def2-SVP DFT,-0.22,-0.102,0.118,0.608567131897,1.38650459,6.75514644285,QChem PBE0/def2-SVP DFT,-0.187,-0.121,0.066,4.08318848688,0.4885289015,128.634289942
2486,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.157,-0.139,0.018,-9.24479040846,-0.3278126335,434.029221687,QChem M06-2X/def2-SVP DFT,-0.221,-0.103,0.118,0.620510802577,1.4137159745,6.75514644285,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
2487,QChem B3LYP/def2-SVP DFT,-0.177,-0.121,0.056,2.58073372913,0.2164150565,183.528414492,QChem BP86/def2-SVP DFT,-0.155,-0.138,0.017,-10.7795912876,-0.3822354025,434.029224787,QChem M06-2X/def2-SVP DFT,-0.22,-0.102,0.118,0.608567131897,1.38650459,6.75514644285,QChem PBE0/def2-SVP DFT,-0.186,-0.121,0.065,3.99574728056,0.461317517,133.304758961
2488,QChem B3LYP/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem BP86/def2-SVP DFT,-0.157,-0.141,0.016,-9.24479768707,-0.3278126335,434.029563407,QChem M06-2X/def2-SVP DFT,-0.22,-0.105,0.115,0.736542737957,1.38650459,8.17568645354,QChem PBE0/def2-SVP DFT,-0.187,-0.124,0.063,4.5650239011,0.4885289015,143.813740162
2489,QChem B3LYP/def2-SVP DFT,-0.177,-0.12,0.057,2.49257035552,0.2164150565,177.258692052,QChem BP86/def2-SVP DFT,-0.155,-0.137,0.018,-10.7795912106,-0.3822354025,434.029221687,QChem M06-2X/def2-SVP DFT,-0.22,-0.101,0.119,0.57173637213,1.38650459,6.34632190602,QChem PBE0/def2-SVP DFT,-0.186,-0.12,0.066,3.85575217439,0.461317517,128.634289942
2490,QChem B3LYP/def2-SVP DFT,-0.177,-0.124,0.053,2.84919462357,0.2164150565,202.619962665,QChem BP86/def2-SVP DFT,-0.156,-0.141,0.015,-10.0325376351,-0.355024018,434.9112581,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.186,-0.123,0.063,4.3107490358,0.461317517,143.813740162
2491,QChem B3LYP/def2-SVP DFT,-0.177,-0.122,0.055,2.66177343264,0.2164150565,189.291538417,QChem BP86/def2-SVP DFT,-0.155,-0.139,0.016,-10.7795996976,-0.3822354025,434.029563407,QChem M06-2X/def2-SVP DFT,-0.219,-0.103,0.116,0.680936104405,1.3592932055,7.7097590063,QChem PBE0/def2-SVP DFT,-0.185,-0.122,0.063,4.0564741705,0.4341061325,143.813740162
2492,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.157,-0.139,0.018,-9.24479040846,-0.3278126335,434.029221687,QChem M06-2X/def2-SVP DFT,-0.22,-0.104,0.116,0.694567610898,1.38650459,7.7097590063,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
2493,QChem B3LYP/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem BP86/def2-SVP DFT,-0.155,-0.14,0.015,-10.8014975512,-0.3822354025,434.9112581,QChem M06-2X/def2-SVP DFT,-0.219,-0.104,0.115,0.7220874323,1.3592932055,8.17568645354,QChem PBE0/def2-SVP DFT,-0.186,-0.123,0.063,4.3107490358,0.461317517,143.813740162
2494,QChem B3LYP/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem BP86/def2-SVP DFT,-0.159,-0.139,0.02,-7.52525151056,-0.2733898645,423.629501842,QChem M06-2X/def2-SVP DFT,-0.218,-0.104,0.114,0.761148510886,1.332081821,8.79399243658,QChem PBE0/def2-SVP DFT,-0.189,-0.123,0.066,4.53806111186,0.5429516705,128.634289942
2495,QChem B3LYP/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem BP86/def2-SVP DFT,-0.156,-0.14,0.016,-10.0121986923,-0.355024018,434.029563407,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.187,-0.123,0.064,4.39991115736,0.4885289015,138.612128574
2496,QChem B3LYP/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem BP86/def2-SVP DFT,-0.156,-0.141,0.015,-10.0325376351,-0.355024018,434.9112581,QChem M06-2X/def2-SVP DFT,-0.219,-0.106,0.113,0.863716617044,1.3592932055,9.7792537715,QChem PBE0/def2-SVP DFT,-0.187,-0.124,0.063,4.5650239011,0.4885289015,143.813740162
2497,QChem B3LYP/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem BP86/def2-SVP DFT,-0.156,-0.14,0.016,-10.0121986923,-0.355024018,434.029563407,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.186,-0.124,0.062,4.45077099325,0.461317517,148.485104985
2498,QChem B3LYP/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem BP86/def2-SVP DFT,-0.157,-0.14,0.017,-9.24479047449,-0.3278126335,434.029224787,QChem M06-2X/def2-SVP DFT,-0.218,-0.104,0.114,0.761148510886,1.332081821,8.79399243658,QChem PBE0/def2-SVP DFT,-0.187,-0.123,0.064,4.39991115736,0.4885289015,138.612128574
2499,QChem B3LYP/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem BP86/def2-SVP DFT,-0.157,-0.14,0.017,-9.24479047449,-0.3278126335,434.029224787,QChem M06-2X/def2-SVP DFT,-0.218,-0.104,0.114,0.761148510886,1.332081821,8.79399243658,QChem PBE0/def2-SVP DFT,-0.187,-0.123,0.064,4.39991115736,0.4885289015,138.612128574
2500,QChem B3LYP/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem BP86/def2-SVP DFT,-0.155,-0.14,0.015,-10.8014975512,-0.3822354025,434.9112581,QChem M06-2X/def2-SVP DFT,-0.218,-0.104,0.114,0.761148510886,1.332081821,8.79399243658,QChem PBE0/def2-SVP DFT,-0.186,-0.123,0.063,4.3107490358,0.461317517,143.813740162
2501,QChem B3LYP/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem BP86/def2-SVP DFT,-0.156,-0.14,0.016,-10.0121986923,-0.355024018,434.029563407,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.187,-0.123,0.064,4.39991115736,0.4885289015,138.612128574
2502,QChem B3LYP/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem BP86/def2-SVP DFT,-0.156,-0.14,0.016,-10.0121986923,-0.355024018,434.029563407,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.186,-0.123,0.063,4.3107490358,0.461317517,143.813740162
2503,QChem B3LYP/def2-SVP DFT,-0.177,-0.124,0.053,2.84919462357,0.2164150565,202.619962665,QChem BP86/def2-SVP DFT,-0.154,-0.142,0.012,-11.844280851,-0.409446787,445.203752809,QChem M06-2X/def2-SVP DFT,-0.22,-0.106,0.114,0.792245556825,1.38650459,8.79399243658,QChem PBE0/def2-SVP DFT,-0.185,-0.125,0.06,4.52199604817,0.4341061325,160.317836957
2504,QChem B3LYP/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem BP86/def2-SVP DFT,-0.157,-0.14,0.017,-9.24479047449,-0.3278126335,434.029224787,QChem M06-2X/def2-SVP DFT,-0.218,-0.104,0.114,0.761148510886,1.332081821,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.123,0.065,4.46713547463,0.515740286,133.304758961
2505,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.094,0.145,0.0124096807345,1.9035208955,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2506,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2507,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.094,0.145,0.0124096807345,1.9035208955,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2508,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.094,0.145,0.0124096807345,1.9035208955,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2509,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.095,0.145,0.0125870807278,1.93073228,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2510,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.095,0.145,0.0125870807278,1.93073228,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2511,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.095,0.144,0.0177143671073,1.9035208955,0.14322392765,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
2512,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2513,QChem B3LYP/def2-SVP DFT,-0.199,-0.119,0.08,3.80748338044,0.8150655155,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.095,0.145,0.0125870807278,1.93073228,0.100334559226,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
2514,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2515,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2516,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.095,0.145,0.0125870807278,1.93073228,0.100334559226,QChem PBE0/def2-SVP DFT,-0.209,-0.118,0.091,2.99256816515,1.0871793605,42.3633640477
2517,QChem B3LYP/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.095,0.145,0.0125870807278,1.93073228,0.100334559226,QChem PBE0/def2-SVP DFT,-0.209,-0.118,0.091,2.99256816515,1.0871793605,42.3633640477
2518,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2519,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2520,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.24,-0.094,0.146,0.00795354690031,1.93073228,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477
2521,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
2522,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2523,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
2524,QChem B3LYP/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.108,0.092,2.20726800969,0.8422769,40.3318149771
2525,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
2526,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2527,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
2528,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2529,QChem B3LYP/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2530,QChem B3LYP/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
2531,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2532,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2533,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2534,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477
2535,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.127,0.047,2.07223090138,0.134780903,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
2536,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.086,0.144,0.0154352788656,1.658618435,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
2537,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.108,0.097,1.91161426431,0.9783338225,30.0718939897
2538,QChem B3LYP/def2-SVP DFT,-0.195,-0.108,0.087,2.37474281923,0.7062199775,51.7516465031,QChem BP86/def2-SVP DFT,-0.179,-0.128,0.051,3.82391233139,0.2708378255,217.293230097,QChem M06-2X/def2-SVP DFT,-0.236,-0.085,0.151,0.000100771189345,1.821886742,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2539,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.084,0.153,5.63183756062e-06,1.8490981265,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2540,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
2541,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.084,0.153,5.63183756062e-06,1.8490981265,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2542,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.108,0.097,1.91161426431,0.9783338225,30.0718939897
2543,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2544,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.084,0.153,5.63183756062e-06,1.8490981265,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2545,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2546,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
2547,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2548,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.108,0.097,1.91161426431,0.9783338225,30.0718939897
2549,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2550,QChem B3LYP/def2-SVP DFT,-0.196,-0.108,0.088,2.34886019606,0.733431362,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2551,QChem B3LYP/def2-SVP DFT,-0.195,-0.108,0.087,2.37474281923,0.7062199775,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.128,0.052,4.0670899644,0.29804921,210.011652048,QChem M06-2X/def2-SVP DFT,-0.236,-0.085,0.151,0.000100771189345,1.821886742,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.205,-0.107,0.098,1.79139807973,0.9783338225,28.1807549529
2552,QChem B3LYP/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.129,0.051,4.20810515435,0.29804921,217.293230097,QChem M06-2X/def2-SVP DFT,-0.237,-0.085,0.152,2.79300352375e-05,1.8490981265,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
2553,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2554,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2555,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2556,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.16,-0.104,0.056,-2.9356603787,-0.24617848,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2557,QChem B3LYP/def2-SVP DFT,-0.175,-0.08,0.095,0.357926383775,0.1619922875,34.0053274909,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.184,-0.079,0.105,0.462404663323,0.406894748,17.4899153787
2558,QChem B3LYP/def2-SVP DFT,-0.175,-0.081,0.094,0.379256835062,0.1619922875,36.0318586839,QChem BP86/def2-SVP DFT,-0.16,-0.104,0.056,-2.9356603787,-0.24617848,183.528414492,QChem M06-2X/def2-SVP DFT,-0.215,-0.055,0.16,4.4139110213e-17,1.2504476675,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.184,-0.08,0.104,0.501038636379,0.406894748,18.951200208
2559,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.16,-0.104,0.056,-2.9356603787,-0.24617848,183.528414492,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2560,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2561,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2562,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2563,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2564,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2565,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2566,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2567,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.104,0.057,-2.52196358195,-0.2189670955,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.056,0.16,4.50996352559e-17,1.277659052,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2568,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2569,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2570,QChem B3LYP/def2-SVP DFT,-0.175,-0.081,0.094,0.379256835062,0.1619922875,36.0318586839,QChem BP86/def2-SVP DFT,-0.16,-0.103,0.057,-2.83537195304,-0.24617848,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2571,QChem B3LYP/def2-SVP DFT,-0.176,-0.08,0.096,0.393527260018,0.189203672,32.0105287702,QChem BP86/def2-SVP DFT,-0.161,-0.103,0.058,-2.43055405502,-0.2189670955,170.833883502,QChem M06-2X/def2-SVP DFT,-0.216,-0.055,0.161,2.5897391010000003e-19,1.277659052,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.185,-0.079,0.106,0.465539872372,0.4341061325,16.5047347589
2572,QChem B3LYP/def2-SVP DFT,-0.176,-0.081,0.095,0.418050681061,0.189203672,34.0053274909,QChem BP86/def2-SVP DFT,-0.161,-0.104,0.057,-2.52196358195,-0.2189670955,177.258692052,QChem M06-2X/def2-SVP DFT,-0.216,-0.056,0.16,4.50996352559e-17,1.277659052,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.185,-0.08,0.105,0.493328314095,0.4341061325,17.4899153787
2573,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.067,0.16,5.5665410728e-17,1.5769842815,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787
2574,QChem B3LYP/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2575,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.067,0.16,5.5665410728e-17,1.5769842815,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787
2576,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
2577,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
2578,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.111,0.058,-0.0141639288905,-0.0012760195,170.833883502,QChem M06-2X/def2-SVP DFT,-0.227,-0.067,0.16,5.5665410728e-17,1.5769842815,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787
2579,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2580,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2581,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2582,QChem B3LYP/def2-SVP DFT,-0.183,-0.091,0.092,0.994996944667,0.3796833635,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2583,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
2584,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
2585,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.111,0.058,-0.0141639288905,-0.0012760195,170.833883502,QChem M06-2X/def2-SVP DFT,-0.226,-0.067,0.159,1.81442110077e-14,1.549772897,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787
2586,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2587,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.069,0.155,4.54679299845e-08,1.495350128,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
2588,QChem B3LYP/def2-SVP DFT,-0.185,-0.091,0.094,1.01633059471,0.4341061325,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.067,0.16,5.5665410728e-17,1.5769842815,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.195,-0.09,0.105,0.802564821819,0.7062199775,17.4899153787
2589,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2590,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2591,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2592,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2593,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2594,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2595,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2596,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2597,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2598,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2599,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2600,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2601,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2602,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2603,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2604,QChem B3LYP/def2-SVP DFT,-0.181,-0.11,0.071,2.22389746095,0.3252605945,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.128,0.038,-1.62673817421,-0.082910173,301.965567514,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076
2605,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.089,0.131,0.201467480547,1.38650459,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2606,QChem B3LYP/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.089,0.131,0.201467480547,1.38650459,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
2607,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.221,-0.089,0.132,0.185238607625,1.4137159745,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
2608,QChem B3LYP/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
2609,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.221,-0.088,0.133,0.166434386237,1.4137159745,1.81187603421,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2610,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.166,-0.128,0.038,-1.62673817421,-0.082910173,301.965567514,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2611,QChem B3LYP/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
2612,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.128,0.038,-1.62673817421,-0.082910173,301.965567514,QChem M06-2X/def2-SVP DFT,-0.221,-0.089,0.132,0.185238607625,1.4137159745,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2613,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.221,-0.088,0.133,0.166434386237,1.4137159745,1.81187603421,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2614,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.129,0.038,-1.09283749185,-0.0556987885,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.089,0.133,0.169637936426,1.440927359,1.81187603421,QChem PBE0/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722
2615,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.128,0.038,-1.62673817421,-0.082910173,301.965567514,QChem M06-2X/def2-SVP DFT,-0.221,-0.088,0.133,0.166434386237,1.4137159745,1.81187603421,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2616,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.089,0.131,0.201467480547,1.38650459,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2617,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.222,-0.089,0.133,0.169637936426,1.440927359,1.81187603421,QChem PBE0/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722
2618,QChem B3LYP/def2-SVP DFT,-0.182,-0.11,0.072,2.31047148636,0.352471979,100.884304316,QChem BP86/def2-SVP DFT,-0.167,-0.128,0.039,-1.0625771666,-0.0556987885,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.088,0.134,0.149125474714,1.440927359,1.59278566702,QChem PBE0/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076
2619,QChem B3LYP/def2-SVP DFT,-0.181,-0.113,0.068,2.51791778822,0.3252605945,119.140023584,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.09,0.131,0.205421458859,1.4137159745,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
2620,QChem B3LYP/def2-SVP DFT,-0.181,-0.111,0.07,2.31505225673,0.3252605945,109.541058789,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722
2621,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.089,0.132,0.185238607625,1.4137159745,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
2622,QChem B3LYP/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.09,0.13,0.221893128605,1.38650459,2.46303242457,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
2623,QChem B3LYP/def2-SVP DFT,-0.18,-0.109,0.071,2.03784563075,0.29804921,105.227897902,QChem BP86/def2-SVP DFT,-0.164,-0.127,0.037,-2.77578628073,-0.137332942,311.070543761,QChem M06-2X/def2-SVP DFT,-0.219,-0.087,0.132,0.178107615166,1.3592932055,2.01658684455,QChem PBE0/def2-SVP DFT,-0.188,-0.108,0.08,2.40922052305,0.515740286,71.8940723722
2624,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2625,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2626,QChem B3LYP/def2-SVP DFT,-0.188,-0.092,0.096,1.07269515166,0.515740286,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.114,0.058,0.89198236841,0.080358134,170.833883502,QChem M06-2X/def2-SVP DFT,-0.23,-0.068,0.162,6.778503063650002e-22,1.658618435,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.197,-0.091,0.106,0.815721088958,0.7606427465,16.5047347589
2627,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2628,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.068,0.162,6.778503063650002e-22,1.658618435,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.198,-0.091,0.107,0.793262972299,0.787854131,15.4959766597
2629,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.069,0.162,6.889711554590002e-22,1.6858298195,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2630,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2631,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.068,0.163,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
2632,QChem B3LYP/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.23,-0.071,0.159,1.94185373381e-14,1.658618435,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
2633,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
2634,QChem B3LYP/def2-SVP DFT,-0.191,-0.093,0.098,1.09383463925,0.5973744395,28.1807549529,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.07,0.162,7.000920045530002e-22,1.713041204,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.2,-0.092,0.108,0.788270150585,0.8422769,14.4034914319
2635,QChem B3LYP/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.23,-0.07,0.16,5.854698585680001e-17,1.658618435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.198,-0.094,0.104,0.970141200894,0.787854131,18.951200208
2636,QChem B3LYP/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787
2637,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2638,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.116,0.057,1.23893687116,0.1075695185,177.258692052,QChem M06-2X/def2-SVP DFT,-0.231,-0.069,0.162,6.889711554590002e-22,1.6858298195,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597
2639,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.231,-0.07,0.161,3.41707703191e-19,1.6858298195,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
2640,QChem B3LYP/def2-SVP DFT,-0.188,-0.092,0.096,1.07269515166,0.515740286,32.0105287702,QChem BP86/def2-SVP DFT,-0.172,-0.114,0.058,0.89198236841,0.080358134,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.068,0.161,3.30676530779e-19,1.6314070505,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.197,-0.091,0.106,0.815721088958,0.7606427465,16.5047347589
2641,QChem B3LYP/def2-SVP DFT,-0.19,-0.093,0.097,1.11406945549,0.570163055,30.0718939897,QChem BP86/def2-SVP DFT,-0.174,-0.116,0.058,1.49607989994,0.134780903,170.833883502,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.092,0.108,0.788270150585,0.8422769,14.4034914319
2642,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2643,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2644,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2645,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.128,0.047,2.49060079337,0.1619922875,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
2646,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2647,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.176,-0.127,0.049,2.81746063175,0.189203672,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
2648,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
2649,QChem B3LYP/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2650,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
2651,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2652,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.176,-0.127,0.049,2.81746063175,0.189203672,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
2653,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2654,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.176,-0.127,0.049,2.81746063175,0.189203672,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
2655,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2656,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.081,0.15,0.000324425970986,1.6858298195,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
2657,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
2658,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
2659,QChem B3LYP/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.127,0.049,2.81746063175,0.189203672,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
2660,QChem B3LYP/def2-SVP DFT,-0.186,-0.113,0.073,2.91309276326,0.461317517,97.1856079409,QChem BP86/def2-SVP DFT,-0.169,-0.132,0.037,-0.0257910255941,-0.0012760195,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2661,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.09,0.134,0.154757834466,1.495350128,1.59278566702,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2662,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.224,-0.091,0.133,0.176045036805,1.495350128,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2663,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
2664,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2665,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.224,-0.091,0.133,0.176045036805,1.495350128,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
2666,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.091,0.133,0.176045036805,1.495350128,1.81187603421,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
2667,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
2668,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
2669,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.224,-0.09,0.134,0.154757834466,1.495350128,1.59278566702,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2670,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
2671,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.09,0.133,0.172841486616,1.4681387435,1.81187603421,QChem PBE0/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722
2672,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.224,-0.09,0.134,0.154757834466,1.495350128,1.59278566702,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2673,QChem B3LYP/def2-SVP DFT,-0.184,-0.111,0.073,2.5694280016,0.406894748,97.1856079409,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.224,-0.09,0.134,0.154757834466,1.495350128,1.59278566702,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2674,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2675,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.089,0.136,0.119189585171,1.5225615125,1.20478915075,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2676,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.197,-0.111,0.086,2.68288268486,0.7606427465,54.2835874937
2677,QChem B3LYP/def2-SVP DFT,-0.184,-0.112,0.072,2.66721546454,0.406894748,100.884304316,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.193,-0.112,0.081,2.91260271805,0.6517972085,68.7727422076
2678,QChem B3LYP/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
2679,QChem B3LYP/def2-SVP DFT,-0.183,-0.112,0.071,2.59600112135,0.3796833635,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.222,-0.09,0.132,0.188804103854,1.440927359,2.01658684455,QChem PBE0/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076
2680,QChem B3LYP/def2-SVP DFT,-0.212,-0.084,0.128,0.230388825714,1.168813514,3.0336381277,QChem BP86/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.258,-0.056,0.202,0.0,2.420537201,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092
2681,QChem B3LYP/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532,QChem BP86/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.257,-0.058,0.199,0.0,2.3933258165,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935
2682,QChem B3LYP/def2-SVP DFT,-0.211,-0.084,0.127,0.244340894444,1.1416021295,3.29404081726,QChem BP86/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.256,-0.056,0.2,0.0,2.366114432,0.0,QChem PBE0/def2-SVP DFT,-0.221,-0.082,0.139,0.0593687273001,1.4137159745,0.646313400786
2683,QChem B3LYP/def2-SVP DFT,-0.213,-0.086,0.127,0.255989180402,1.1960248985,3.29404081726,QChem BP86/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.259,-0.058,0.201,0.0,2.4477485855,0.0,QChem PBE0/def2-SVP DFT,-0.223,-0.084,0.139,0.0616542008959,1.4681387435,0.646313400786
2684,QChem B3LYP/def2-SVP DFT,-0.211,-0.084,0.127,0.244340894444,1.1416021295,3.29404081726,QChem BP86/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.257,-0.056,0.201,0.0,2.3933258165,0.0,QChem PBE0/def2-SVP DFT,-0.221,-0.082,0.139,0.0593687273001,1.4137159745,0.646313400786
2685,QChem B3LYP/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532,QChem BP86/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.257,-0.058,0.199,0.0,2.3933258165,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935
2686,QChem B3LYP/def2-SVP DFT,-0.21,-0.084,0.126,0.260826624364,1.114390745,3.60215180532,QChem BP86/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.256,-0.056,0.2,0.0,2.366114432,0.0,QChem PBE0/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935
2687,QChem B3LYP/def2-SVP DFT,-0.21,-0.084,0.126,0.260826624364,1.114390745,3.60215180532,QChem BP86/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.256,-0.056,0.2,0.0,2.366114432,0.0,QChem PBE0/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935
2688,QChem B3LYP/def2-SVP DFT,-0.212,-0.084,0.128,0.230388825714,1.168813514,3.0336381277,QChem BP86/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.258,-0.056,0.202,0.0,2.420537201,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786
2689,QChem B3LYP/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532,QChem BP86/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.257,-0.058,0.199,0.0,2.3933258165,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935
2690,QChem B3LYP/def2-SVP DFT,-0.216,-0.085,0.131,0.185651567302,1.277659052,2.23630601004,QChem BP86/def2-SVP DFT,-0.194,-0.11,0.084,2.64264706313,0.679008593,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.261,-0.058,0.203,0.0,2.5021713545,0.0,QChem PBE0/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461
2691,QChem B3LYP/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532,QChem BP86/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.257,-0.058,0.199,0.0,2.3933258165,0.0,QChem PBE0/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935
2692,QChem B3LYP/def2-SVP DFT,-0.214,-0.085,0.129,0.219082061367,1.223236283,2.75641148873,QChem BP86/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.261,-0.057,0.204,0.0,2.5021713545,0.0,QChem PBE0/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843
2693,QChem B3LYP/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem BP86/def2-SVP DFT,-0.155,-0.124,0.031,-8.46102252255,-0.3822354025,340.674423398,QChem M06-2X/def2-SVP DFT,-0.219,-0.08,0.139,0.0570832537043,1.3592932055,0.646313400786,QChem PBE0/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076
2694,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.156,-0.125,0.031,-7.85868130659,-0.355024018,340.674423398,QChem M06-2X/def2-SVP DFT,-0.219,-0.08,0.139,0.0570832537043,1.3592932055,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
2695,QChem B3LYP/def2-SVP DFT,-0.177,-0.105,0.072,1.41861154093,0.2164150565,100.884304316,QChem BP86/def2-SVP DFT,-0.157,-0.125,0.032,-7.2108437615,-0.3278126335,338.538438107,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
2696,QChem B3LYP/def2-SVP DFT,-0.177,-0.106,0.071,1.47969014015,0.2164150565,105.227897902,QChem BP86/def2-SVP DFT,-0.157,-0.125,0.032,-7.2108437615,-0.3278126335,338.538438107,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
2697,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.157,-0.125,0.032,-7.2108437615,-0.3278126335,338.538438107,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
2698,QChem B3LYP/def2-SVP DFT,-0.177,-0.105,0.072,1.41861154093,0.2164150565,100.884304316,QChem BP86/def2-SVP DFT,-0.157,-0.125,0.032,-7.2108437615,-0.3278126335,338.538438107,QChem M06-2X/def2-SVP DFT,-0.22,-0.08,0.14,0.0434961187425,1.38650459,0.482810583092,QChem PBE0/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976
2699,QChem B3LYP/def2-SVP DFT,-0.177,-0.104,0.073,1.36660133578,0.2164150565,97.1856079409,QChem BP86/def2-SVP DFT,-0.156,-0.125,0.031,-7.85868130659,-0.355024018,340.674423398,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
2700,QChem B3LYP/def2-SVP DFT,-0.177,-0.105,0.072,1.41861154093,0.2164150565,100.884304316,QChem BP86/def2-SVP DFT,-0.156,-0.124,0.032,-7.80940837467,-0.355024018,338.538438107,QChem M06-2X/def2-SVP DFT,-0.219,-0.08,0.139,0.0570832537043,1.3592932055,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.103,0.082,1.85267154308,0.4341061325,65.6825638976
2701,QChem B3LYP/def2-SVP DFT,-0.178,-0.106,0.072,1.59698353002,0.243626441,100.884304316,QChem BP86/def2-SVP DFT,-0.157,-0.126,0.031,-7.25634009063,-0.3278126335,340.674423398,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076
2702,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2703,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2704,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2705,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2706,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2707,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
2708,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2709,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2710,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
2711,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
2712,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2713,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2714,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
2715,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2716,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.126,0.047,1.65386100939,0.1075695185,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
2717,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.125,0.042,-1.00668013415,-0.0556987885,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
2718,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
2719,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
2720,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
2721,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.084,0.139,0.0616542008959,1.4681387435,0.646313400786,QChem PBE0/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285
2722,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
2723,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
2724,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
2725,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
2726,QChem B3LYP/def2-SVP DFT,-0.184,-0.107,0.077,2.16347153251,0.406894748,81.8307794649,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
2727,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.085,0.138,0.0791424773691,1.4681387435,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
2728,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
2729,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.091,0.139,0.0696533584812,1.658618435,0.646313400786,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2730,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2731,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.091,0.139,0.0696533584812,1.658618435,0.646313400786,QChem PBE0/def2-SVP DFT,-0.199,-0.113,0.086,2.87483863959,0.8150655155,54.2835874937
2732,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.09,0.139,0.0685106216833,1.6314070505,0.646313400786,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
2733,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2734,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2735,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2736,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2737,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2738,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2739,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.09,0.139,0.0685106216833,1.6314070505,0.646313400786,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
2740,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2741,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.09,0.139,0.0685106216833,1.6314070505,0.646313400786,QChem PBE0/def2-SVP DFT,-0.197,-0.112,0.085,2.83331874483,0.7606427465,57.3274063941
2742,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.091,0.139,0.0696533584812,1.658618435,0.646313400786,QChem PBE0/def2-SVP DFT,-0.199,-0.113,0.086,2.87483863959,0.8150655155,54.2835874937
2743,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.199,-0.112,0.087,2.74074798477,0.8150655155,51.7516465031
2744,QChem B3LYP/def2-SVP DFT,-0.174,-0.079,0.095,0.29780208649,0.134780903,34.0053274909,QChem BP86/def2-SVP DFT,-0.158,-0.101,0.057,-3.46218869523,-0.300601249,177.258692052,QChem M06-2X/def2-SVP DFT,-0.215,-0.054,0.161,2.53458323894e-19,1.2504476675,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2745,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.214,-0.053,0.161,2.47942737688e-19,1.223236283,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2746,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.078,0.105,0.43148101255,0.3796833635,17.4899153787
2747,QChem B3LYP/def2-SVP DFT,-0.174,-0.079,0.095,0.29780208649,0.134780903,34.0053274909,QChem BP86/def2-SVP DFT,-0.159,-0.1,0.059,-2.92440906747,-0.2733898645,164.627847281,QChem M06-2X/def2-SVP DFT,-0.215,-0.054,0.161,2.53458323894e-19,1.2504476675,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.184,-0.077,0.107,0.409688195455,0.406894748,15.4959766597
2748,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2749,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.054,0.161,2.53458323894e-19,1.2504476675,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2750,QChem B3LYP/def2-SVP DFT,-0.173,-0.079,0.094,0.251842083133,0.1075695185,36.0318586839,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.214,-0.054,0.16,4.31785851701e-17,1.223236283,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.182,-0.077,0.105,0.400557361778,0.352471979,17.4899153787
2751,QChem B3LYP/def2-SVP DFT,-0.174,-0.079,0.095,0.29780208649,0.134780903,34.0053274909,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.054,0.161,2.53458323894e-19,1.2504476675,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2752,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2753,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.159,-0.1,0.059,-2.92440906747,-0.2733898645,164.627847281,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2754,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.214,-0.053,0.161,2.47942737688e-19,1.223236283,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2755,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2756,QChem B3LYP/def2-SVP DFT,-0.174,-0.078,0.096,0.280332611411,0.134780903,32.0105287702,QChem BP86/def2-SVP DFT,-0.158,-0.1,0.058,-3.33670035233,-0.300601249,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.053,0.162,5.11037569957e-22,1.2504476675,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.183,-0.077,0.106,0.407176336274,0.3796833635,16.5047347589
2757,QChem B3LYP/def2-SVP DFT,-0.174,-0.079,0.095,0.29780208649,0.134780903,34.0053274909,QChem BP86/def2-SVP DFT,-0.159,-0.101,0.058,-3.03465158656,-0.2733898645,170.833883502,QChem M06-2X/def2-SVP DFT,-0.215,-0.054,0.161,2.53458323894e-19,1.2504476675,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.184,-0.078,0.106,0.436358104323,0.406894748,16.5047347589
2758,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
2759,QChem B3LYP/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.127,0.041,-0.529354361243,-0.028487404,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.085,0.142,0.0298139060482,1.5769842815,0.29096389461,QChem PBE0/def2-SVP DFT,-0.196,-0.107,0.089,2.2346887854,0.733431362,46.8926914285
2760,QChem B3LYP/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.127,0.041,-0.529354361243,-0.028487404,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879
2761,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
2762,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
2763,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.126,0.041,-1.03499766453,-0.0556987885,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
2764,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
2765,QChem B3LYP/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.127,0.041,-0.529354361243,-0.028487404,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879
2766,QChem B3LYP/def2-SVP DFT,-0.187,-0.107,0.08,2.28210571783,0.4885289015,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.084,0.144,0.0149288148119,1.604195666,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
2767,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.126,0.041,-1.03499766453,-0.0556987885,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
2768,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.127,0.041,-0.529354361243,-0.028487404,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879
2769,QChem B3LYP/def2-SVP DFT,-0.187,-0.107,0.08,2.28210571783,0.4885289015,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.084,0.144,0.0149288148119,1.604195666,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
2770,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
2771,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.126,0.041,-1.03499766453,-0.0556987885,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
2772,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.083,0.146,0.00672049285344,1.6314070505,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
2773,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
2774,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
2775,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.084,0.144,0.0149288148119,1.604195666,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2776,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
2777,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.056,0.179,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.081,0.122,0.304784010224,0.9239110535,5.07702852263
2778,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.173,-0.106,0.067,0.867456677677,0.1075695185,124.10982325,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
2779,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.056,0.178,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.081,0.121,0.320590617028,0.896699669,5.50239020185
2780,QChem B3LYP/def2-SVP DFT,-0.19,-0.083,0.107,0.574077385531,0.570163055,15.4959766597,QChem BP86/def2-SVP DFT,-0.172,-0.106,0.066,0.671643799514,0.080358134,128.634289942,QChem M06-2X/def2-SVP DFT,-0.232,-0.056,0.176,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.082,0.118,0.369693718285,0.8422769,6.75514644285
2781,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.173,-0.106,0.067,0.867456677677,0.1075695185,124.10982325,QChem M06-2X/def2-SVP DFT,-0.232,-0.056,0.176,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.082,0.118,0.369693718285,0.8422769,6.75514644285
2782,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.056,0.178,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.081,0.121,0.320590617028,0.896699669,5.50239020185
2783,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.056,0.178,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
2784,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
2785,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2786,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.074,0.151,8.42150782093e-05,1.5225615125,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.097,0.096,1.35568177318,0.6517972085,32.0105287702
2787,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2788,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2789,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
2790,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2791,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.095,0.098,1.19348655932,0.6517972085,28.1807549529
2792,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.097,0.096,1.35568177318,0.6517972085,32.0105287702
2793,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.074,0.148,0.00158557270435,1.440927359,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2794,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2795,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2796,QChem B3LYP/def2-SVP DFT,-0.184,-0.096,0.088,1.30310609429,0.406894748,49.2884633879,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2797,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.097,0.096,1.35568177318,0.6517972085,32.0105287702
2798,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.116,0.05,-1.20298353874,-0.082910173,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.075,0.148,0.00161551566313,1.4681387435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.192,-0.097,0.095,1.38003943763,0.624585824,34.0053274909
2799,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.116,0.052,-0.388730555334,-0.028487404,210.011652048,QChem M06-2X/def2-SVP DFT,-0.225,-0.074,0.151,8.42150782093e-05,1.5225615125,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.194,-0.096,0.098,1.24331251935,0.679008593,28.1807549529
2800,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897
2801,QChem B3LYP/def2-SVP DFT,-0.184,-0.097,0.087,1.368228614,0.406894748,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.116,0.051,-0.786401544154,-0.0556987885,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.074,0.15,0.00028776950771,1.495350128,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.097,0.096,1.35568177318,0.6517972085,32.0105287702
2802,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.2,-0.114,0.086,2.97081661695,0.8422769,54.2835874937
2803,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
2804,QChem B3LYP/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914,QChem BP86/def2-SVP DFT,-0.178,-0.133,0.045,3.99461358325,0.243626441,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.091,0.14,0.0528862684895,1.6858298195,0.482810583092,QChem PBE0/def2-SVP DFT,-0.201,-0.113,0.088,2.7845910718,0.8694882845,49.2884633879
2805,QChem B3LYP/def2-SVP DFT,-0.193,-0.116,0.077,3.4656252323,0.6517972085,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.135,0.044,4.59194307959,0.2708378255,260.936459237,QChem M06-2X/def2-SVP DFT,-0.231,-0.093,0.138,0.0908774793449,1.6858298195,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.116,0.086,3.16277257168,0.896699669,54.2835874937
2806,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.176,-0.133,0.043,3.31440465485,0.189203672,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.091,0.138,0.0879437288509,1.6314070505,0.829640850935,QChem PBE0/def2-SVP DFT,-0.199,-0.113,0.086,2.87483863959,0.8150655155,54.2835874937
2807,QChem B3LYP/def2-SVP DFT,-0.192,-0.115,0.077,3.32094148788,0.624585824,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.2,-0.114,0.086,2.97081661695,0.8422769,54.2835874937
2808,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.175,-0.131,0.044,2.74651209505,0.1619922875,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.09,0.137,0.103944309911,1.5769842815,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
2809,QChem B3LYP/def2-SVP DFT,-0.192,-0.115,0.077,3.32094148788,0.624585824,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.134,0.043,3.79108430117,0.2164150565,269.602277502,QChem M06-2X/def2-SVP DFT,-0.23,-0.092,0.138,0.0894106040979,1.658618435,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.114,0.087,2.92375056754,0.8694882845,51.7516465031
2810,QChem B3LYP/def2-SVP DFT,-0.191,-0.116,0.075,3.4627340917,0.5973744395,89.2113463989,QChem BP86/def2-SVP DFT,-0.177,-0.135,0.042,3.91140891887,0.2164150565,278.159141026,QChem M06-2X/def2-SVP DFT,-0.229,-0.093,0.136,0.127710261949,1.6314070505,1.20478915075,QChem PBE0/def2-SVP DFT,-0.2,-0.116,0.084,3.27807423805,0.8422769,59.8978842035
2811,QChem B3LYP/def2-SVP DFT,-0.192,-0.115,0.077,3.32094148788,0.624585824,81.8307794649,QChem BP86/def2-SVP DFT,-0.178,-0.133,0.045,3.99461358325,0.243626441,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.092,0.138,0.0894106040979,1.658618435,0.829640850935,QChem PBE0/def2-SVP DFT,-0.201,-0.114,0.087,2.92375056754,0.8694882845,51.7516465031
2812,QChem B3LYP/def2-SVP DFT,-0.193,-0.116,0.077,3.4656252323,0.6517972085,81.8307794649,QChem BP86/def2-SVP DFT,-0.179,-0.135,0.044,4.59194307959,0.2708378255,260.936459237,QChem M06-2X/def2-SVP DFT,-0.231,-0.093,0.138,0.0908774793449,1.6858298195,0.829640850935,QChem PBE0/def2-SVP DFT,-0.202,-0.115,0.087,3.01525185892,0.896699669,51.7516465031
2813,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.175,-0.132,0.043,2.83772500853,0.1619922875,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
2814,QChem B3LYP/def2-SVP DFT,-0.191,-0.115,0.076,3.31774670608,0.5973744395,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.2,-0.114,0.086,2.97081661695,0.8422769,54.2835874937
2815,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.091,0.138,0.0879437288509,1.6314070505,0.829640850935,QChem PBE0/def2-SVP DFT,-0.2,-0.113,0.087,2.83224927616,0.8422769,51.7516465031
2816,QChem B3LYP/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914,QChem BP86/def2-SVP DFT,-0.178,-0.134,0.044,4.13058533345,0.243626441,260.936459237,QChem M06-2X/def2-SVP DFT,-0.231,-0.092,0.139,0.0707960952791,1.6858298195,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.115,0.087,3.01525185892,0.896699669,51.7516465031
2817,QChem B3LYP/def2-SVP DFT,-0.191,-0.115,0.076,3.31774670608,0.5973744395,85.4759975271,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.2,-0.114,0.086,2.97081661695,0.8422769,54.2835874937
2818,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.091,0.134,0.157574014342,1.5225615125,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
2819,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.176,-0.133,0.043,3.31440465485,0.189203672,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
2820,QChem B3LYP/def2-SVP DFT,-0.185,-0.111,0.074,2.62217707464,0.4341061325,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.13,0.041,0.987575548608,0.0531467495,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.089,0.134,0.15194165459,1.4681387435,1.59278566702,QChem PBE0/def2-SVP DFT,-0.194,-0.111,0.083,2.75939298409,0.679008593,62.5440316034
2821,QChem B3LYP/def2-SVP DFT,-0.186,-0.114,0.072,3.02395944271,0.461317517,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.224,-0.091,0.133,0.176045036805,1.495350128,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
2822,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.178,-0.123,0.055,2.99645689459,0.243626441,189.291538417,QChem M06-2X/def2-SVP DFT,-0.238,-0.077,0.161,3.80316806633e-19,1.876309511,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.206,-0.101,0.105,1.14272498031,1.005545207,17.4899153787
2823,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2824,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2825,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2826,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2827,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2828,QChem B3LYP/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.239,-0.077,0.162,7.779379482099999e-22,1.9035208955,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.206,-0.102,0.104,1.23819980919,1.005545207,18.951200208
2829,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2830,QChem B3LYP/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.239,-0.077,0.162,7.779379482099999e-22,1.9035208955,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.206,-0.102,0.104,1.23819980919,1.005545207,18.951200208
2831,QChem B3LYP/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909,QChem BP86/def2-SVP DFT,-0.18,-0.124,0.056,3.55421504227,0.29804921,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.102,0.105,1.17364863109,1.0327565915,17.4899153787
2832,QChem B3LYP/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2833,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2834,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2835,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
2836,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2837,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2838,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2839,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2840,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2841,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2842,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2843,QChem B3LYP/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2844,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2845,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2846,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
2847,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2848,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.2,-0.101,0.099,1.4583964856,0.8422769,26.6482262065
2849,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.23,-0.078,0.152,2.50529004768e-05,1.658618435,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2850,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.102,0.097,1.59259634078,0.8150655155,30.0718939897
2851,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2852,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.079,0.153,5.21744609294e-06,1.713041204,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.2,-0.101,0.099,1.4583964856,0.8422769,26.6482262065
2853,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2854,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.2,-0.101,0.099,1.4583964856,0.8422769,26.6482262065
2855,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2856,QChem B3LYP/def2-SVP DFT,-0.19,-0.103,0.087,1.91723636231,0.570163055,51.7516465031,QChem BP86/def2-SVP DFT,-0.172,-0.123,0.049,1.19662518487,0.080358134,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.079,0.151,9.17405832711e-05,1.658618435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897
2857,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.079,0.152,2.54639197283e-05,1.6858298195,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2858,QChem B3LYP/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.2,-0.101,0.099,1.4583964856,0.8422769,26.6482262065
2859,QChem B3LYP/def2-SVP DFT,-0.19,-0.102,0.088,1.82598314517,0.570163055,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.122,0.05,1.16595477862,0.080358134,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.101,0.098,1.49244231953,0.8150655155,28.1807549529
2860,QChem B3LYP/def2-SVP DFT,-0.19,-0.101,0.089,1.73722730016,0.570163055,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
2861,QChem B3LYP/def2-SVP DFT,-0.196,-0.119,0.077,3.89967646556,0.733431362,81.8307794649,QChem BP86/def2-SVP DFT,-0.182,-0.137,0.045,5.77929616034,0.352471979,252.346880717,QChem M06-2X/def2-SVP DFT,-0.233,-0.096,0.137,0.114705870252,1.7402525885,1.01442733419,QChem PBE0/def2-SVP DFT,-0.205,-0.118,0.087,3.28975573308,0.9783338225,51.7516465031
2862,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.095,0.138,0.0938112298389,1.7402525885,0.829640850935,QChem PBE0/def2-SVP DFT,-0.205,-0.118,0.087,3.28975573308,0.9783338225,51.7516465031
2863,QChem B3LYP/def2-SVP DFT,-0.196,-0.119,0.077,3.89967646556,0.733431362,81.8307794649,QChem BP86/def2-SVP DFT,-0.182,-0.137,0.045,5.77929616034,0.352471979,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.096,0.136,0.134100769532,1.713041204,1.20478915075,QChem PBE0/def2-SVP DFT,-0.205,-0.118,0.087,3.28975573308,0.9783338225,51.7516465031
2864,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.118,0.088,3.22032194754,1.005545207,49.2884633879
2865,QChem B3LYP/def2-SVP DFT,-0.198,-0.119,0.079,3.84064481312,0.787854131,75.0249847282,QChem BP86/def2-SVP DFT,-0.184,-0.137,0.047,6.25592982126,0.406894748,236.623226078,QChem M06-2X/def2-SVP DFT,-0.235,-0.095,0.14,0.0563008683975,1.7946753575,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
2866,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.137,0.047,6.25592982126,0.406894748,236.623226078,QChem M06-2X/def2-SVP DFT,-0.235,-0.095,0.14,0.0563008683975,1.7946753575,0.482810583092,QChem PBE0/def2-SVP DFT,-0.206,-0.118,0.088,3.22032194754,1.005545207,49.2884633879
2867,QChem B3LYP/def2-SVP DFT,-0.199,-0.118,0.081,3.64217889379,0.8150655155,68.7727422076,QChem BP86/def2-SVP DFT,-0.185,-0.137,0.048,6.54891828551,0.4341061325,232.178091878,QChem M06-2X/def2-SVP DFT,-0.236,-0.095,0.141,0.0458351856597,1.821886742,0.387190957843,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
2868,QChem B3LYP/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.233,-0.096,0.137,0.114705870252,1.7402525885,1.01442733419,QChem PBE0/def2-SVP DFT,-0.205,-0.119,0.086,3.45070650377,0.9783338225,54.2835874937
2869,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.137,0.047,6.25592982126,0.406894748,236.623226078,QChem M06-2X/def2-SVP DFT,-0.235,-0.094,0.141,0.0451505992736,1.7946753575,0.387190957843,QChem PBE0/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441
2870,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.095,0.138,0.0938112298389,1.7402525885,0.829640850935,QChem PBE0/def2-SVP DFT,-0.205,-0.118,0.087,3.28975573308,0.9783338225,51.7516465031
2871,QChem B3LYP/def2-SVP DFT,-0.199,-0.119,0.08,3.80748338044,0.8150655155,71.8940723722,QChem BP86/def2-SVP DFT,-0.185,-0.138,0.047,6.67429971325,0.4341061325,236.623226078,QChem M06-2X/def2-SVP DFT,-0.236,-0.096,0.14,0.0571545183745,1.821886742,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
2872,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.118,0.088,3.22032194754,1.005545207,49.2884633879
2873,QChem B3LYP/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076,QChem BP86/def2-SVP DFT,-0.185,-0.138,0.047,6.67429971325,0.4341061325,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.095,0.142,0.0349583939828,1.8490981265,0.29096389461,QChem PBE0/def2-SVP DFT,-0.208,-0.118,0.09,3.08578039221,1.059967976,44.8043166441
2874,QChem B3LYP/def2-SVP DFT,-0.198,-0.119,0.079,3.84064481312,0.787854131,75.0249847282,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.206,-0.119,0.087,3.38125702446,1.005545207,51.7516465031
2875,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.234,-0.096,0.138,0.0952781050858,1.767463973,0.829640850935,QChem PBE0/def2-SVP DFT,-0.206,-0.118,0.088,3.22032194754,1.005545207,49.2884633879
2876,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.137,0.047,6.25592982126,0.406894748,236.623226078,QChem M06-2X/def2-SVP DFT,-0.235,-0.095,0.14,0.0563008683975,1.7946753575,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.118,0.089,3.14670150835,1.0327565915,46.8926914285
2877,QChem B3LYP/def2-SVP DFT,-0.197,-0.119,0.078,3.88995086711,0.7606427465,78.706567914,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.095,0.139,0.0742243056728,1.767463973,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.118,0.088,3.22032194754,1.005545207,49.2884633879
2878,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2879,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2880,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2881,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2882,QChem B3LYP/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.073,0.148,0.00155562974558,1.4137159745,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2883,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2884,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2885,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2886,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2887,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2888,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2889,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.115,0.05,-1.59780659163,-0.1101215575,223.305515752,QChem M06-2X/def2-SVP DFT,-0.221,-0.074,0.147,0.00281811498522,1.4137159745,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
2890,QChem B3LYP/def2-SVP DFT,-0.188,-0.068,0.12,0.199687699789,0.515740286,5.95892397691,QChem BP86/def2-SVP DFT,-0.169,-0.09,0.079,-0.0062203617158,-0.0012760195,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.23,-0.042,0.188,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.066,0.131,0.110525979387,0.7606427465,2.23630601004
2891,QChem B3LYP/def2-SVP DFT,-0.187,-0.068,0.119,0.201448840371,0.4885289015,6.34632190602,QChem BP86/def2-SVP DFT,-0.168,-0.09,0.078,-0.145685477711,-0.028487404,78.706567914,QChem M06-2X/def2-SVP DFT,-0.229,-0.043,0.186,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.066,0.13,0.117376733337,0.733431362,2.46303242457
2892,QChem B3LYP/def2-SVP DFT,-0.188,-0.064,0.124,0.143486160032,0.515740286,4.28180163462,QChem BP86/def2-SVP DFT,-0.169,-0.087,0.082,-0.00544577659488,-0.0012760195,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.231,-0.039,0.192,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.063,0.134,0.0787209778139,0.7606427465,1.59278566702
2893,QChem B3LYP/def2-SVP DFT,-0.189,-0.067,0.122,0.179111384008,0.5429516705,5.07702852263,QChem BP86/def2-SVP DFT,-0.169,-0.089,0.08,-0.00596077609342,-0.0012760195,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.231,-0.041,0.19,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.065,0.133,0.09275273188,0.787854131,1.81187603421
2894,QChem B3LYP/def2-SVP DFT,-0.189,-0.067,0.122,0.179111384008,0.5429516705,5.07702852263,QChem BP86/def2-SVP DFT,-0.17,-0.089,0.081,0.115894044355,0.025935365,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.231,-0.042,0.189,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.065,0.133,0.09275273188,0.787854131,1.81187603421
2895,QChem B3LYP/def2-SVP DFT,-0.188,-0.066,0.122,0.17013476785,0.515740286,5.07702852263,QChem BP86/def2-SVP DFT,-0.169,-0.089,0.08,-0.00596077609342,-0.0012760195,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.231,-0.041,0.19,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.065,0.132,0.0996666981226,0.7606427465,2.01658684455
2896,QChem B3LYP/def2-SVP DFT,-0.188,-0.067,0.121,0.184388934479,0.515740286,5.50239020185,QChem BP86/def2-SVP DFT,-0.169,-0.09,0.079,-0.0062203617158,-0.0012760195,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.231,-0.042,0.189,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.066,0.132,0.103232194352,0.787854131,2.01658684455
2897,QChem B3LYP/def2-SVP DFT,-0.187,-0.068,0.119,0.201448840371,0.4885289015,6.34632190602,QChem BP86/def2-SVP DFT,-0.169,-0.091,0.078,-0.00652560375198,-0.0012760195,78.706567914,QChem M06-2X/def2-SVP DFT,-0.23,-0.044,0.186,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.067,0.129,0.131357822598,0.733431362,2.75641148873
2898,QChem B3LYP/def2-SVP DFT,-0.189,-0.066,0.123,0.165456183421,0.5429516705,4.68996299216,QChem BP86/def2-SVP DFT,-0.17,-0.089,0.081,0.115894044355,0.025935365,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.231,-0.041,0.19,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.065,0.133,0.09275273188,0.787854131,1.81187603421
2899,QChem B3LYP/def2-SVP DFT,-0.188,-0.067,0.121,0.184388934479,0.515740286,5.50239020185,QChem BP86/def2-SVP DFT,-0.169,-0.09,0.079,-0.0062203617158,-0.0012760195,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.23,-0.042,0.188,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.066,0.131,0.110525979387,0.7606427465,2.23630601004
2900,QChem B3LYP/def2-SVP DFT,-0.186,-0.067,0.119,0.190228006075,0.461317517,6.34632190602,QChem BP86/def2-SVP DFT,-0.167,-0.089,0.078,-0.284845351671,-0.0556987885,78.706567914,QChem M06-2X/def2-SVP DFT,-0.229,-0.042,0.187,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.065,0.131,0.106572001075,0.733431362,2.23630601004
2901,QChem B3LYP/def2-SVP DFT,-0.187,-0.065,0.122,0.161158151691,0.4885289015,5.07702852263,QChem BP86/def2-SVP DFT,-0.168,-0.087,0.081,-0.127298014227,-0.028487404,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.23,-0.039,0.191,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.063,0.133,0.0863456315011,0.733431362,1.81187603421
2902,QChem B3LYP/def2-SVP DFT,-0.188,-0.066,0.122,0.17013476785,0.515740286,5.07702852263,QChem BP86/def2-SVP DFT,-0.169,-0.088,0.081,-0.00570198493567,-0.0012760195,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.23,-0.041,0.189,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.064,0.133,0.0895491816906,0.7606427465,1.81187603421
2903,QChem B3LYP/def2-SVP DFT,-0.189,-0.065,0.124,0.151056747743,0.5429516705,4.28180163462,QChem BP86/def2-SVP DFT,-0.17,-0.088,0.082,0.110686555885,0.025935365,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.232,-0.04,0.192,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.064,0.134,0.0815371576899,0.787854131,1.59278566702
2904,QChem B3LYP/def2-SVP DFT,-0.189,-0.063,0.126,0.127079529371,0.5429516705,3.60215180532,QChem BP86/def2-SVP DFT,-0.169,-0.086,0.083,-0.00518555919934,-0.0012760195,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.232,-0.037,0.195,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.061,0.137,0.0519301015984,0.787854131,1.01442733419
2905,QChem B3LYP/def2-SVP DFT,-0.187,-0.066,0.121,0.174660242869,0.4885289015,5.50239020185,QChem BP86/def2-SVP DFT,-0.168,-0.088,0.08,-0.133075581311,-0.028487404,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.229,-0.041,0.188,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.065,0.131,0.106572001075,0.733431362,2.23630601004
2906,QChem B3LYP/def2-SVP DFT,-0.187,-0.068,0.119,0.201448840371,0.4885289015,6.34632190602,QChem BP86/def2-SVP DFT,-0.168,-0.09,0.078,-0.145685477711,-0.028487404,78.706567914,QChem M06-2X/def2-SVP DFT,-0.229,-0.043,0.186,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.067,0.129,0.131357822598,0.733431362,2.75641148873
2907,QChem B3LYP/def2-SVP DFT,-0.188,-0.065,0.123,0.157163931882,0.515740286,4.68996299216,QChem BP86/def2-SVP DFT,-0.169,-0.088,0.081,-0.00570198493567,-0.0012760195,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.231,-0.04,0.191,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.063,0.134,0.0787209778139,0.7606427465,1.59278566702
2908,QChem B3LYP/def2-SVP DFT,-0.187,-0.065,0.122,0.161158151691,0.4885289015,5.07702852263,QChem BP86/def2-SVP DFT,-0.168,-0.087,0.081,-0.127298014227,-0.028487404,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.23,-0.039,0.191,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.063,0.134,0.0787209778139,0.7606427465,1.59278566702
2909,QChem B3LYP/def2-SVP DFT,-0.187,-0.066,0.121,0.174660242869,0.4885289015,5.50239020185,QChem BP86/def2-SVP DFT,-0.168,-0.088,0.08,-0.133075581311,-0.028487404,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.229,-0.041,0.188,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.065,0.131,0.106572001075,0.733431362,2.23630601004
2910,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2911,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031
2912,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2913,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2914,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2915,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2916,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2917,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2918,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2919,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2920,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
2921,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
2922,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.114,0.052,-1.13136730862,-0.082910173,210.011652048,QChem M06-2X/def2-SVP DFT,-0.221,-0.073,0.148,0.00155562974558,1.4137159745,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909
2923,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2924,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2925,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2926,QChem B3LYP/def2-SVP DFT,-0.18,-0.095,0.085,1.11020372897,0.29804921,57.3274063941,QChem BP86/def2-SVP DFT,-0.164,-0.114,0.05,-1.99262964452,-0.137332942,223.305515752,QChem M06-2X/def2-SVP DFT,-0.22,-0.072,0.148,0.0015256867868,1.38650459,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.189,-0.095,0.094,1.27116009856,0.5429516705,36.0318586839
2927,QChem B3LYP/def2-SVP DFT,-0.181,-0.095,0.086,1.14723504703,0.3252605945,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.114,0.052,-1.13136730862,-0.082910173,210.011652048,QChem M06-2X/def2-SVP DFT,-0.221,-0.072,0.149,0.000721397659516,1.4137159745,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909
2928,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2929,QChem B3LYP/def2-SVP DFT,-0.181,-0.095,0.086,1.14723504703,0.3252605945,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2930,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.221,-0.073,0.148,0.00155562974558,1.4137159745,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.095,0.095,1.25979084306,0.570163055,34.0053274909
2931,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2932,QChem B3LYP/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.072,0.147,0.00270962811543,1.3592932055,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839
2933,QChem B3LYP/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.072,0.147,0.00270962811543,1.3592932055,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839
2934,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.115,0.052,-0.760048931978,-0.0556987885,210.011652048,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2935,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2936,QChem B3LYP/def2-SVP DFT,-0.179,-0.094,0.085,1.00884402215,0.2708378255,57.3274063941,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.072,0.147,0.00270962811543,1.3592932055,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839
2937,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
2938,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.115,0.051,-1.17059436712,-0.082910173,217.293230097,QChem M06-2X/def2-SVP DFT,-0.222,-0.073,0.149,0.000735283213223,1.440927359,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.191,-0.095,0.096,1.24248712457,0.5973744395,32.0105287702
2939,QChem B3LYP/def2-SVP DFT,-0.179,-0.095,0.084,1.05407912583,0.2708378255,59.8978842035,QChem BP86/def2-SVP DFT,-0.163,-0.113,0.05,-2.38745269742,-0.1645443265,223.305515752,QChem M06-2X/def2-SVP DFT,-0.219,-0.072,0.147,0.00270962811543,1.3592932055,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839
2940,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2941,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2942,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
2943,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
2944,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2945,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2946,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2947,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.172,-0.127,0.045,1.31758971762,0.080358134,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
2948,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2949,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2950,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2951,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.127,0.045,1.31758971762,0.080358134,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
2952,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
2953,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2954,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2955,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2956,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.127,0.044,0.901081110508,0.0531467495,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
2957,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2958,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2959,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2960,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2961,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.121,0.049,0.386207461436,0.025935365,229.179560794,QChem M06-2X/def2-SVP DFT,-0.224,-0.077,0.147,0.00298084528992,1.495350128,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
2962,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2963,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839
2964,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.122,0.049,0.791416323154,0.0531467495,229.179560794,QChem M06-2X/def2-SVP DFT,-0.225,-0.078,0.147,0.00303508872482,1.5225615125,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.195,-0.1,0.095,1.56041232949,0.7062199775,34.0053274909
2965,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2966,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
2967,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.081,0.154,7.11538407629e-07,1.7946753575,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.203,-0.104,0.099,1.59974544408,0.9239110535,26.6482262065
2968,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2969,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2970,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.081,0.153,5.38320268002e-06,1.767463973,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2971,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.203,-0.104,0.099,1.59974544408,0.9239110535,26.6482262065
2972,QChem B3LYP/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.081,0.153,5.38320268002e-06,1.767463973,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2973,QChem B3LYP/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2974,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2975,QChem B3LYP/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.083,0.151,9.77609873205e-05,1.767463973,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.202,-0.106,0.096,1.86505769191,0.896699669,32.0105287702
2976,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2977,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
2978,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.081,0.153,5.38320268002e-06,1.767463973,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2979,QChem B3LYP/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.104,0.098,1.64192019963,0.896699669,28.1807549529
2980,QChem B3LYP/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.234,-0.082,0.152,2.66969774829e-05,1.767463973,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
2981,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.235,-0.082,0.153,5.46608097355e-06,1.7946753575,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.105,0.098,1.69174615966,0.9239110535,28.1807549529
2982,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.229,-0.099,0.13,0.261086776831,1.6314070505,2.46303242457,QChem PBE0/def2-SVP DFT,-0.198,-0.12,0.078,4.02911074107,0.787854131,78.706567914
2983,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2984,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2985,QChem B3LYP/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2986,QChem B3LYP/def2-SVP DFT,-0.188,-0.12,0.068,3.99246530991,0.515740286,119.140023584,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.099,0.128,0.310844760462,1.5769842815,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2987,QChem B3LYP/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2988,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2989,QChem B3LYP/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2990,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.1,0.128,0.316208489445,1.604195666,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2991,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.1,0.128,0.316208489445,1.604195666,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2992,QChem B3LYP/def2-SVP DFT,-0.188,-0.12,0.068,3.99246530991,0.515740286,119.140023584,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.099,0.128,0.310844760462,1.5769842815,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
2993,QChem B3LYP/def2-SVP DFT,-0.189,-0.121,0.068,4.20311495586,0.5429516705,119.140023584,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2994,QChem B3LYP/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2995,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.228,-0.1,0.128,0.316208489445,1.604195666,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2996,QChem B3LYP/def2-SVP DFT,-0.19,-0.121,0.069,4.23144835748,0.570163055,114.218791119,QChem BP86/def2-SVP DFT,-0.173,-0.138,0.035,2.31104098628,0.1075695185,330.648083889,QChem M06-2X/def2-SVP DFT,-0.229,-0.099,0.13,0.261086776831,1.6314070505,2.46303242457,QChem PBE0/def2-SVP DFT,-0.198,-0.12,0.078,4.02911074107,0.787854131,78.706567914
2997,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.099,0.129,0.287312024854,1.604195666,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271
2998,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
2999,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.102,0.096,1.63866839469,0.787854131,32.0105287702
3000,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.08,0.148,0.00176523045701,1.604195666,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.197,-0.102,0.095,1.68066092406,0.7606427465,34.0053274909
3001,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3002,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3003,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.102,0.096,1.63866839469,0.787854131,32.0105287702
3004,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3005,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3006,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3007,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3008,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.102,0.096,1.63866839469,0.787854131,32.0105287702
3009,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3010,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3011,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3012,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3013,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3014,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3015,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3016,QChem B3LYP/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.08,0.149,0.000832482089173,1.6314070505,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.103,0.095,1.74078522134,0.787854131,34.0053274909
3017,QChem B3LYP/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.236,-0.08,0.156,5.87613920921e-09,1.821886742,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
3018,QChem B3LYP/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.236,-0.08,0.156,5.87613920921e-09,1.821886742,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
3019,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.237,-0.081,0.156,5.96390420564e-09,1.8490981265,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3020,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.237,-0.081,0.156,5.96390420564e-09,1.8490981265,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3021,QChem B3LYP/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.236,-0.08,0.156,5.87613920921e-09,1.821886742,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
3022,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.237,-0.081,0.156,5.96390420564e-09,1.8490981265,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3023,QChem B3LYP/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.236,-0.08,0.156,5.87613920921e-09,1.821886742,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3024,QChem B3LYP/def2-SVP DFT,-0.197,-0.103,0.094,1.78081910628,0.7606427465,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.236,-0.079,0.157,1.42176854444e-10,1.821886742,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.205,-0.102,0.103,1.28432568935,0.9783338225,20.2039222554
3025,QChem B3LYP/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.237,-0.08,0.157,1.44300383292e-10,1.8490981265,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3026,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.237,-0.081,0.156,5.96390420564e-09,1.8490981265,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3027,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.125,0.054,3.44380228059,0.2708378255,195.693534923,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3028,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.237,-0.08,0.157,1.44300383292e-10,1.8490981265,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3029,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.236,-0.081,0.155,5.53966708357e-08,1.821886742,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3030,QChem B3LYP/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771,QChem BP86/def2-SVP DFT,-0.179,-0.124,0.055,3.33114035654,0.2708378255,189.291538417,QChem M06-2X/def2-SVP DFT,-0.236,-0.08,0.156,5.87613920921e-09,1.821886742,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.205,-0.103,0.102,1.36809812818,0.9783338225,21.5217591991
3031,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3032,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3033,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3034,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
3035,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3036,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.125,0.042,-1.00668013415,-0.0556987885,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.085,0.141,0.0389893217986,1.549772897,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3037,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3038,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.085,0.141,0.0389893217986,1.549772897,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3039,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3040,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3041,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3042,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.125,0.042,-1.00668013415,-0.0556987885,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3043,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3044,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.125,0.043,-0.499032515723,-0.028487404,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
3045,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.124,0.044,-0.482992127897,-0.028487404,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3046,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3047,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
3048,QChem B3LYP/def2-SVP DFT,-0.187,-0.09,0.097,0.954560493728,0.4885289015,30.0718939897,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.067,0.162,6.667294572710002e-22,1.6314070505,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3049,QChem B3LYP/def2-SVP DFT,-0.187,-0.092,0.095,1.0794179512,0.4885289015,34.0053274909,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3050,QChem B3LYP/def2-SVP DFT,-0.187,-0.092,0.095,1.0794179512,0.4885289015,34.0053274909,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3051,QChem B3LYP/def2-SVP DFT,-0.186,-0.091,0.095,1.01929365392,0.461317517,34.0053274909,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3052,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3053,QChem B3LYP/def2-SVP DFT,-0.187,-0.09,0.097,0.954560493728,0.4885289015,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.112,0.058,0.287884836876,0.025935365,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.066,0.163,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.089,0.107,0.738466575607,0.733431362,15.4959766597
3054,QChem B3LYP/def2-SVP DFT,-0.187,-0.092,0.095,1.0794179512,0.4885289015,34.0053274909,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.229,-0.068,0.161,3.30676530779e-19,1.6314070505,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3055,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.067,0.162,6.667294572710002e-22,1.6314070505,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3056,QChem B3LYP/def2-SVP DFT,-0.187,-0.09,0.097,0.954560493728,0.4885289015,30.0718939897,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.066,0.163,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.09,0.107,0.765864773953,0.7606427465,15.4959766597
3057,QChem B3LYP/def2-SVP DFT,-0.186,-0.091,0.095,1.01929365392,0.461317517,34.0053274909,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3058,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.068,0.16,5.66259357709e-17,1.604195666,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.196,-0.091,0.105,0.833488472591,0.733431362,17.4899153787
3059,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.067,0.162,6.667294572710002e-22,1.6314070505,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3060,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.067,0.162,6.667294572710002e-22,1.6314070505,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3061,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.228,-0.067,0.161,3.25160944573e-19,1.604195666,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3062,QChem B3LYP/def2-SVP DFT,-0.187,-0.091,0.096,1.01609782736,0.4885289015,32.0105287702,QChem BP86/def2-SVP DFT,-0.17,-0.113,0.057,0.29871175788,0.025935365,177.258692052,QChem M06-2X/def2-SVP DFT,-0.229,-0.067,0.162,6.667294572710002e-22,1.6314070505,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.196,-0.09,0.106,0.786539320909,0.733431362,16.5047347589
3063,QChem B3LYP/def2-SVP DFT,-0.244,-0.121,0.123,0.621530018031,2.039577818,4.68996299216,QChem BP86/def2-SVP DFT,-0.225,-0.145,0.08,7.1124683161,1.5225615125,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.285,-0.093,0.192,0.0,3.1552445825,0.0,QChem PBE0/def2-SVP DFT,-0.253,-0.12,0.133,0.268947992299,2.2844802785,1.81187603421
3064,QChem B3LYP/def2-SVP DFT,-0.244,-0.121,0.123,0.621530018031,2.039577818,4.68996299216,QChem BP86/def2-SVP DFT,-0.225,-0.145,0.08,7.1124683161,1.5225615125,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.285,-0.093,0.192,0.0,3.1552445825,0.0,QChem PBE0/def2-SVP DFT,-0.253,-0.12,0.133,0.268947992299,2.2844802785,1.81187603421
3065,QChem B3LYP/def2-SVP DFT,-0.241,-0.117,0.124,0.544727308694,1.9579436645,4.28180163462,QChem BP86/def2-SVP DFT,-0.221,-0.141,0.08,6.60400909523,1.4137159745,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.282,-0.089,0.193,0.0,3.073610429,0.0,QChem PBE0/def2-SVP DFT,-0.25,-0.115,0.135,0.197904855563,2.202846125,1.38267425144
3066,QChem B3LYP/def2-SVP DFT,-0.246,-0.123,0.123,0.638114521107,2.094000587,4.68996299216,QChem BP86/def2-SVP DFT,-0.227,-0.146,0.081,7.04686771394,1.5769842815,68.7727422076,QChem M06-2X/def2-SVP DFT,-0.287,-0.095,0.192,0.0,3.2096673515,0.0,QChem PBE0/def2-SVP DFT,-0.255,-0.121,0.134,0.242059410621,2.3389030475,1.59278566702
3067,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
3068,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
3069,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
3070,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
3071,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3072,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.106,0.091,2.09374400484,0.7606427465,42.3633640477
3073,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3074,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3075,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.084,0.143,0.0223016200468,1.5769842815,0.217648979454,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
3076,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3077,QChem B3LYP/def2-SVP DFT,-0.181,-0.105,0.076,1.80645872114,0.3252605945,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.124,0.04,-2.57666346064,-0.137332942,288.755697568,QChem M06-2X/def2-SVP DFT,-0.221,-0.082,0.139,0.0593687273001,1.4137159745,0.646313400786,QChem PBE0/def2-SVP DFT,-0.19,-0.105,0.085,2.12380079712,0.570163055,57.3274063941
3078,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3079,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
3080,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3081,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
3082,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.124,0.039,-3.13904573044,-0.1645443265,293.604236249,QChem M06-2X/def2-SVP DFT,-0.221,-0.082,0.139,0.0593687273001,1.4137159745,0.646313400786,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
3083,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3084,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3085,QChem B3LYP/def2-SVP DFT,-0.185,-0.099,0.086,1.53114695648,0.4341061325,54.2835874937,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702
3086,QChem B3LYP/def2-SVP DFT,-0.183,-0.098,0.085,1.41428284941,0.3796833635,57.3274063941,QChem BP86/def2-SVP DFT,-0.168,-0.118,0.05,-0.413337432951,-0.028487404,223.305515752,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3087,QChem B3LYP/def2-SVP DFT,-0.184,-0.098,0.086,1.43516897912,0.406894748,54.2835874937,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.223,-0.076,0.147,0.00292660185502,1.4681387435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3088,QChem B3LYP/def2-SVP DFT,-0.184,-0.098,0.086,1.43516897912,0.406894748,54.2835874937,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.076,0.148,0.00164545862191,1.495350128,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3089,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3090,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3091,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.195,-0.097,0.098,1.29313847939,0.7062199775,28.1807549529
3092,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.225,-0.075,0.15,0.000293006145321,1.5225615125,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3093,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3094,QChem B3LYP/def2-SVP DFT,-0.184,-0.098,0.086,1.43516897912,0.406894748,54.2835874937,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.075,0.149,0.000763054320638,1.495350128,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3095,QChem B3LYP/def2-SVP DFT,-0.183,-0.098,0.085,1.41428284941,0.3796833635,57.3274063941,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.075,0.149,0.000763054320638,1.495350128,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3096,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.194,-0.098,0.096,1.41227909748,0.679008593,32.0105287702
3097,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3098,QChem B3LYP/def2-SVP DFT,-0.183,-0.098,0.085,1.41428284941,0.3796833635,57.3274063941,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.076,0.148,0.00164545862191,1.495350128,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3099,QChem B3LYP/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.075,0.151,8.57201792216e-05,1.549772897,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897
3100,QChem B3LYP/def2-SVP DFT,-0.183,-0.098,0.085,1.41428284941,0.3796833635,57.3274063941,QChem BP86/def2-SVP DFT,-0.168,-0.117,0.051,-0.402208721192,-0.028487404,217.293230097,QChem M06-2X/def2-SVP DFT,-0.224,-0.075,0.149,0.000763054320638,1.495350128,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.193,-0.098,0.095,1.44016373491,0.6517972085,34.0053274909
3101,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.132,0.037,-0.0257910255941,-0.0012760195,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
3102,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.169,-0.132,0.037,-0.0257910255941,-0.0012760195,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3103,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
3104,QChem B3LYP/def2-SVP DFT,-0.184,-0.115,0.069,3.01975741499,0.406894748,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.133,0.034,-1.22281008836,-0.0556987885,337.878728583,QChem M06-2X/def2-SVP DFT,-0.224,-0.094,0.13,0.239312527817,1.495350128,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3105,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.093,0.131,0.217283393793,1.495350128,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3106,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3107,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3108,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.169,-0.132,0.037,-0.0257910255941,-0.0012760195,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3109,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.093,0.131,0.217283393793,1.495350128,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3110,QChem B3LYP/def2-SVP DFT,-0.185,-0.113,0.072,2.84558745363,0.4341061325,100.884304316,QChem BP86/def2-SVP DFT,-0.169,-0.132,0.037,-0.0257910255941,-0.0012760195,311.070543761,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.194,-0.113,0.081,3.03419874734,0.679008593,68.7727422076
3111,QChem B3LYP/def2-SVP DFT,-0.184,-0.115,0.069,3.01975741499,0.406894748,114.218791119,QChem BP86/def2-SVP DFT,-0.168,-0.133,0.035,-0.612028009001,-0.028487404,330.648083889,QChem M06-2X/def2-SVP DFT,-0.224,-0.094,0.13,0.239312527817,1.495350128,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3112,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.093,0.131,0.217283393793,1.495350128,2.23630601004,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3113,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.132,0.035,-1.19664180806,-0.0556987885,330.648083889,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3114,QChem B3LYP/def2-SVP DFT,-0.185,-0.114,0.071,2.96810478175,0.4341061325,105.227897902,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3115,QChem B3LYP/def2-SVP DFT,-0.184,-0.115,0.069,3.01975741499,0.406894748,114.218791119,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.094,0.13,0.239312527817,1.495350128,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914
3116,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.224,-0.093,0.131,0.217283393793,1.495350128,2.23630601004,QChem PBE0/def2-SVP DFT,-0.194,-0.114,0.08,3.17190935435,0.679008593,71.8940723722
3117,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.132,0.035,-1.19664180806,-0.0556987885,330.648083889,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
3118,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.056,0.179,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3119,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.172,-0.105,0.067,0.648020005258,0.080358134,124.10982325,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
3120,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.172,-0.106,0.066,0.671643799514,0.080358134,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.082,0.118,0.369693718285,0.8422769,6.75514644285
3121,QChem B3LYP/def2-SVP DFT,-0.189,-0.083,0.106,0.582266944567,0.5429516705,16.5047347589,QChem BP86/def2-SVP DFT,-0.17,-0.106,0.064,0.233585569827,0.025935365,138.612128574,QChem M06-2X/def2-SVP DFT,-0.231,-0.055,0.176,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.081,0.118,0.357750047604,0.8150655155,6.75514644285
3122,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.173,-0.106,0.067,0.867456677677,0.1075695185,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.056,0.178,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
3123,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.172,-0.106,0.066,0.671643799514,0.080358134,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
3124,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.056,0.179,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3125,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.056,0.179,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3126,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.173,-0.106,0.067,0.867456677677,0.1075695185,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.055,0.179,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.081,0.12,0.336654165358,0.8694882845,5.95892397691
3127,QChem B3LYP/def2-SVP DFT,-0.195,-0.084,0.111,0.527001716098,0.7062199775,11.4846990155,QChem BP86/def2-SVP DFT,-0.176,-0.107,0.069,1.40416949168,0.189203672,114.218791119,QChem M06-2X/def2-SVP DFT,-0.237,-0.056,0.181,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.082,0.123,0.298132208034,0.9783338225,4.68996299216
3128,QChem B3LYP/def2-SVP DFT,-0.19,-0.084,0.106,0.611448712616,0.570163055,16.5047347589,QChem BP86/def2-SVP DFT,-0.171,-0.106,0.065,0.460335825022,0.0531467495,133.304758961,QChem M06-2X/def2-SVP DFT,-0.232,-0.056,0.176,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.082,0.118,0.369693718285,0.8422769,6.75514644285
3129,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.056,0.179,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.082,0.121,0.330319308639,0.9239110535,5.50239020185
3130,QChem B3LYP/def2-SVP DFT,-0.191,-0.083,0.108,0.559070822648,0.5973744395,14.4034914319,QChem BP86/def2-SVP DFT,-0.172,-0.106,0.066,0.671643799514,0.080358134,128.634289942,QChem M06-2X/def2-SVP DFT,-0.233,-0.056,0.177,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
3131,QChem B3LYP/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.236,-0.057,0.179,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.083,0.12,0.357725929292,0.9239110535,5.95892397691
3132,QChem B3LYP/def2-SVP DFT,-0.232,-0.013,0.219,0.0,1.713041204,0.0,QChem BP86/def2-SVP DFT,-0.206,-0.043,0.163,0.0,1.005545207,0.0,QChem M06-2X/def2-SVP DFT,-0.283,0.024,0.307,0.0,3.1008218135,0.0,QChem PBE0/def2-SVP DFT,-0.243,-0.009,0.234,0.0,2.0123664335,0.0
3133,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.22,-0.074,0.146,0.00571163045146,1.38650459,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
3134,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3135,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3136,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3137,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3138,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3139,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.22,-0.074,0.146,0.00571163045146,1.38650459,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3140,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3141,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3142,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3143,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3144,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3145,QChem B3LYP/def2-SVP DFT,-0.18,-0.096,0.084,1.15998365499,0.29804921,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.22,-0.074,0.146,0.00571163045146,1.38650459,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
3146,QChem B3LYP/def2-SVP DFT,-0.18,-0.097,0.083,1.21122899985,0.29804921,62.5440316034,QChem BP86/def2-SVP DFT,-0.165,-0.116,0.049,-1.63983684716,-0.1101215575,229.179560794,QChem M06-2X/def2-SVP DFT,-0.221,-0.075,0.146,0.0058237262739,1.4137159745,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075
3147,QChem B3LYP/def2-SVP DFT,-0.189,-0.074,0.115,0.288428262591,0.5429516705,8.17568645354,QChem BP86/def2-SVP DFT,-0.169,-0.096,0.073,-0.00805771086995,-0.0012760195,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.231,-0.048,0.183,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3148,QChem B3LYP/def2-SVP DFT,-0.189,-0.074,0.115,0.288428262591,0.5429516705,8.17568645354,QChem BP86/def2-SVP DFT,-0.169,-0.096,0.073,-0.00805771086995,-0.0012760195,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.231,-0.048,0.183,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3149,QChem B3LYP/def2-SVP DFT,-0.191,-0.073,0.118,0.262200682159,0.5973744395,6.75514644285,QChem BP86/def2-SVP DFT,-0.172,-0.095,0.077,0.427266599456,0.080358134,81.8307794649,QChem M06-2X/def2-SVP DFT,-0.233,-0.047,0.186,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.072,0.129,0.155725666701,0.8694882845,2.75641148873
3150,QChem B3LYP/def2-SVP DFT,-0.191,-0.073,0.118,0.262200682159,0.5973744395,6.75514644285,QChem BP86/def2-SVP DFT,-0.171,-0.095,0.076,0.295170736197,0.0531467495,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.233,-0.047,0.186,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.072,0.128,0.166024077915,0.8422769,3.0336381277
3151,QChem B3LYP/def2-SVP DFT,-0.191,-0.073,0.118,0.262200682159,0.5973744395,6.75514644285,QChem BP86/def2-SVP DFT,-0.172,-0.095,0.077,0.427266599456,0.080358134,81.8307794649,QChem M06-2X/def2-SVP DFT,-0.234,-0.047,0.187,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.072,0.129,0.155725666701,0.8694882845,2.75641148873
3152,QChem B3LYP/def2-SVP DFT,-0.189,-0.073,0.116,0.27199090961,0.5429516705,7.7097590063,QChem BP86/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.231,-0.047,0.184,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.071,0.127,0.168627035712,0.787854131,3.29404081726
3153,QChem B3LYP/def2-SVP DFT,-0.188,-0.073,0.115,0.273972956934,0.515740286,8.17568645354,QChem BP86/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.23,-0.047,0.183,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3154,QChem B3LYP/def2-SVP DFT,-0.191,-0.072,0.119,0.246332177554,0.5973744395,6.34632190602,QChem BP86/def2-SVP DFT,-0.171,-0.095,0.076,0.295170736197,0.0531467495,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.233,-0.047,0.186,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.071,0.129,0.15085209788,0.8422769,2.75641148873
3155,QChem B3LYP/def2-SVP DFT,-0.191,-0.073,0.118,0.262200682159,0.5973744395,6.75514644285,QChem BP86/def2-SVP DFT,-0.172,-0.096,0.076,0.446299534691,0.080358134,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.234,-0.048,0.186,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.072,0.129,0.155725666701,0.8694882845,2.75641148873
3156,QChem B3LYP/def2-SVP DFT,-0.193,-0.075,0.118,0.28608802352,0.6517972085,6.75514644285,QChem BP86/def2-SVP DFT,-0.173,-0.097,0.076,0.597428333185,0.1075695185,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.236,-0.049,0.187,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.074,0.129,0.165472804342,0.9239110535,2.75641148873
3157,QChem B3LYP/def2-SVP DFT,-0.192,-0.073,0.119,0.257553011849,0.624585824,6.34632190602,QChem BP86/def2-SVP DFT,-0.173,-0.096,0.077,0.571950343878,0.1075695185,81.8307794649,QChem M06-2X/def2-SVP DFT,-0.234,-0.048,0.186,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.072,0.13,0.143505832154,0.896699669,2.46303242457
3158,QChem B3LYP/def2-SVP DFT,-0.189,-0.073,0.116,0.27199090961,0.5429516705,7.7097590063,QChem BP86/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.231,-0.048,0.183,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3159,QChem B3LYP/def2-SVP DFT,-0.19,-0.074,0.116,0.285622416103,0.570163055,7.7097590063,QChem BP86/def2-SVP DFT,-0.171,-0.097,0.074,0.321027918514,0.0531467495,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.232,-0.049,0.183,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.073,0.127,0.18027532167,0.8422769,3.29404081726
3160,QChem B3LYP/def2-SVP DFT,-0.19,-0.074,0.116,0.285622416103,0.570163055,7.7097590063,QChem BP86/def2-SVP DFT,-0.171,-0.096,0.075,0.308069862365,0.0531467495,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.233,-0.048,0.185,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.072,0.128,0.166024077915,0.8422769,3.0336381277
3161,QChem B3LYP/def2-SVP DFT,-0.188,-0.073,0.115,0.273972956934,0.515740286,8.17568645354,QChem BP86/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.231,-0.047,0.184,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3162,QChem B3LYP/def2-SVP DFT,-0.191,-0.073,0.118,0.262200682159,0.5973744395,6.75514644285,QChem BP86/def2-SVP DFT,-0.172,-0.096,0.076,0.446299534691,0.080358134,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.234,-0.048,0.186,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.072,0.129,0.155725666701,0.8694882845,2.75641148873
3163,QChem B3LYP/def2-SVP DFT,-0.189,-0.073,0.116,0.27199090961,0.5429516705,7.7097590063,QChem BP86/def2-SVP DFT,-0.169,-0.095,0.074,-0.00770767521856,-0.0012760195,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.231,-0.048,0.183,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3164,QChem B3LYP/def2-SVP DFT,-0.189,-0.073,0.116,0.27199090961,0.5429516705,7.7097590063,QChem BP86/def2-SVP DFT,-0.17,-0.095,0.075,0.150336650898,0.025935365,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.231,-0.048,0.183,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.072,0.126,0.184399712939,0.787854131,3.60215180532
3165,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3166,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3167,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3168,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3169,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3170,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.237,-0.077,0.16,6.527066115720001e-17,1.8490981265,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3171,QChem B3LYP/def2-SVP DFT,-0.196,-0.102,0.094,1.71711173032,0.733431362,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.123,0.056,3.22972127122,0.2708378255,183.528414492,QChem M06-2X/def2-SVP DFT,-0.236,-0.077,0.159,2.13300268336e-14,1.821886742,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.205,-0.101,0.104,1.20469248315,0.9783338225,18.951200208
3172,QChem B3LYP/def2-SVP DFT,-0.195,-0.101,0.094,1.65340435435,0.7062199775,36.0318586839,QChem BP86/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem M06-2X/def2-SVP DFT,-0.236,-0.077,0.159,2.13300268336e-14,1.821886742,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.205,-0.1,0.105,1.11180132954,0.9783338225,17.4899153787
3173,QChem B3LYP/def2-SVP DFT,-0.197,-0.076,0.121,0.271947158975,0.7606427465,5.50239020185,QChem BP86/def2-SVP DFT,-0.183,-0.099,0.084,1.47769724245,0.3796833635,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.236,-0.054,0.182,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.075,0.131,0.146111784189,1.005545207,2.23630601004
3174,QChem B3LYP/def2-SVP DFT,-0.197,-0.076,0.121,0.271947158975,0.7606427465,5.50239020185,QChem BP86/def2-SVP DFT,-0.183,-0.099,0.084,1.47769724245,0.3796833635,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.236,-0.054,0.182,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.075,0.131,0.146111784189,1.005545207,2.23630601004
3175,QChem B3LYP/def2-SVP DFT,-0.196,-0.076,0.12,0.283974755524,0.733431362,5.95892397691,QChem BP86/def2-SVP DFT,-0.182,-0.099,0.083,1.43239528331,0.352471979,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.236,-0.055,0.181,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.076,0.13,0.160925231366,1.005545207,2.46303242457
3176,QChem B3LYP/def2-SVP DFT,-0.197,-0.076,0.121,0.271947158975,0.7606427465,5.50239020185,QChem BP86/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.236,-0.055,0.181,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.076,0.13,0.160925231366,1.005545207,2.46303242457
3177,QChem B3LYP/def2-SVP DFT,-0.197,-0.076,0.121,0.271947158975,0.7606427465,5.50239020185,QChem BP86/def2-SVP DFT,-0.183,-0.099,0.084,1.47769724245,0.3796833635,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.236,-0.054,0.182,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.075,0.131,0.146111784189,1.005545207,2.23630601004
3178,QChem B3LYP/def2-SVP DFT,-0.196,-0.077,0.119,0.302436349032,0.733431362,6.34632190602,QChem BP86/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem M06-2X/def2-SVP DFT,-0.236,-0.055,0.181,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.076,0.13,0.160925231366,1.005545207,2.46303242457
3179,QChem B3LYP/def2-SVP DFT,-0.197,-0.076,0.121,0.271947158975,0.7606427465,5.50239020185,QChem BP86/def2-SVP DFT,-0.183,-0.099,0.084,1.47769724245,0.3796833635,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.236,-0.054,0.182,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.075,0.131,0.146111784189,1.005545207,2.23630601004
3180,QChem B3LYP/def2-SVP DFT,-0.196,-0.076,0.12,0.283974755524,0.733431362,5.95892397691,QChem BP86/def2-SVP DFT,-0.182,-0.099,0.083,1.43239528331,0.352471979,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.236,-0.055,0.181,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.076,0.13,0.160925231366,1.005545207,2.46303242457
3181,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
3182,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.176,-0.132,0.044,3.20786984118,0.189203672,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.113,0.086,2.87483863959,0.8150655155,54.2835874937
3183,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.132,0.044,3.20786984118,0.189203672,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941
3184,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.091,0.138,0.0879437288509,1.6314070505,0.829640850935,QChem PBE0/def2-SVP DFT,-0.2,-0.113,0.087,2.83224927616,0.8422769,51.7516465031
3185,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
3186,QChem B3LYP/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282,QChem BP86/def2-SVP DFT,-0.178,-0.132,0.046,3.86082696681,0.243626441,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
3187,QChem B3LYP/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282,QChem BP86/def2-SVP DFT,-0.178,-0.132,0.046,3.86082696681,0.243626441,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.089,0.141,0.041727667343,1.658618435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
3188,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
3189,QChem B3LYP/def2-SVP DFT,-0.193,-0.115,0.078,3.33331137128,0.6517972085,78.706567914,QChem BP86/def2-SVP DFT,-0.179,-0.134,0.045,4.44078422752,0.2708378255,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.092,0.139,0.0707960952791,1.6858298195,0.646313400786,QChem PBE0/def2-SVP DFT,-0.202,-0.115,0.087,3.01525185892,0.896699669,51.7516465031
3190,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
3191,QChem B3LYP/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282,QChem BP86/def2-SVP DFT,-0.178,-0.132,0.046,3.86082696681,0.243626441,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.09,0.14,0.0520326185125,1.658618435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.201,-0.113,0.088,2.7845910718,0.8694882845,49.2884633879
3192,QChem B3LYP/def2-SVP DFT,-0.19,-0.115,0.075,3.30500088024,0.570163055,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.133,0.043,3.31440465485,0.189203672,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
3193,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.175,-0.132,0.043,2.83772500853,0.1619922875,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941
3194,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.176,-0.133,0.043,3.31440465485,0.189203672,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
3195,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
3196,QChem B3LYP/def2-SVP DFT,-0.19,-0.117,0.073,3.60042228659,0.570163055,97.1856079409,QChem BP86/def2-SVP DFT,-0.176,-0.135,0.041,3.51579206503,0.189203672,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.094,0.133,0.185655687374,1.5769842815,1.81187603421,QChem PBE0/def2-SVP DFT,-0.199,-0.116,0.083,3.31230869275,0.8150655155,62.5440316034
3197,QChem B3LYP/def2-SVP DFT,-0.19,-0.116,0.074,3.44401605897,0.570163055,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
3198,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
3199,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.175,-0.132,0.043,2.83772500853,0.1619922875,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.09,0.137,0.103944309911,1.5769842815,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
3200,QChem B3LYP/def2-SVP DFT,-0.19,-0.115,0.075,3.30500088024,0.570163055,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.199,-0.115,0.084,3.1721697089,0.8150655155,59.8978842035
3201,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.126,0.038,-2.69453953892,-0.137332942,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3202,QChem B3LYP/def2-SVP DFT,-0.179,-0.106,0.073,1.71026609744,0.2708378255,97.1856079409,QChem BP86/def2-SVP DFT,-0.164,-0.126,0.038,-2.69453953892,-0.137332942,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3203,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.126,0.038,-2.69453953892,-0.137332942,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
3204,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.126,0.038,-2.69453953892,-0.137332942,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3205,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.125,0.035,-5.28893840146,-0.24617848,330.648083889,QChem M06-2X/def2-SVP DFT,-0.212,-0.085,0.127,0.250165037423,1.168813514,3.29404081726,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
3206,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
3207,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.126,0.038,-2.69453953892,-0.137332942,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3208,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.125,0.035,-5.28893840146,-0.24617848,330.648083889,QChem M06-2X/def2-SVP DFT,-0.212,-0.086,0.126,0.273564442935,1.168813514,3.60215180532,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
3209,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3210,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.125,0.039,-2.61992858948,-0.137332942,293.604236249,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3211,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3212,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3213,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.164,-0.125,0.039,-2.61992858948,-0.137332942,293.604236249,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034
3214,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.16,-0.125,0.035,-5.28893840146,-0.24617848,330.648083889,QChem M06-2X/def2-SVP DFT,-0.212,-0.085,0.127,0.250165037423,1.168813514,3.29404081726,QChem PBE0/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649
3215,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035
3216,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
3217,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.175,-0.132,0.043,2.83772500853,0.1619922875,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
3218,QChem B3LYP/def2-SVP DFT,-0.19,-0.115,0.075,3.30500088024,0.570163055,89.2113463989,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
3219,QChem B3LYP/def2-SVP DFT,-0.188,-0.116,0.072,3.38070342089,0.515740286,100.884304316,QChem BP86/def2-SVP DFT,-0.175,-0.134,0.041,3.01014876174,0.1619922875,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
3220,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.194,-0.115,0.079,3.31004272004,0.679008593,75.0249847282
3221,QChem B3LYP/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649,QChem BP86/def2-SVP DFT,-0.177,-0.133,0.044,3.66922758732,0.2164150565,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.2,-0.114,0.086,2.97081661695,0.8422769,54.2835874937
3222,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.133,0.043,3.31440465485,0.189203672,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.092,0.134,0.160390194218,1.549772897,1.59278566702,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
3223,QChem B3LYP/def2-SVP DFT,-0.188,-0.116,0.072,3.38070342089,0.515740286,100.884304316,QChem BP86/def2-SVP DFT,-0.175,-0.134,0.041,3.01014876174,0.1619922875,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.093,0.132,0.199500592542,1.5225615125,2.01658684455,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
3224,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.091,0.133,0.176045036805,1.495350128,1.81187603421,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
3225,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.175,-0.132,0.043,2.83772500853,0.1619922875,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.112,0.084,2.85445612144,0.733431362,59.8978842035
3226,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.091,0.134,0.157574014342,1.5225615125,1.59278566702,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
3227,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
3228,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.093,0.131,0.217283393793,1.495350128,2.23630601004,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
3229,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
3230,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
3231,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.091,0.134,0.157574014342,1.5225615125,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
3232,QChem B3LYP/def2-SVP DFT,-0.189,-0.115,0.074,3.27964826211,0.5429516705,92.9637603056,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.092,0.133,0.179248586995,1.5225615125,1.81187603421,QChem PBE0/def2-SVP DFT,-0.197,-0.115,0.082,3.24625953284,0.7606427465,65.6825638976
3233,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.093,0.13,0.234957678014,1.4681387435,2.46303242457,QChem PBE0/def2-SVP DFT,-0.196,-0.115,0.081,3.27739080592,0.733431362,68.7727422076
3234,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.092,0.13,0.230602828211,1.440927359,2.46303242457,QChem PBE0/def2-SVP DFT,-0.195,-0.115,0.08,3.29902415957,0.7062199775,71.8940723722
3235,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.091,0.132,0.192369600083,1.4681387435,2.01658684455,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
3236,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
3237,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3238,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3239,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3240,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3241,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3242,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3243,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3244,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.125,0.042,-1.00668013415,-0.0556987885,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879
3245,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.083,0.139,0.060511464098,1.440927359,0.646313400786,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
3246,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.082,0.142,0.0282705596678,1.495350128,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285
3247,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3248,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3249,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
3250,QChem B3LYP/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.082,0.142,0.0282705596678,1.495350128,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285
3251,QChem B3LYP/def2-SVP DFT,-0.231,-0.138,0.093,4.15081860984,1.6858298195,37.8937522075,QChem BP86/def2-SVP DFT,-0.215,-0.158,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.271,-0.114,0.157,2.16500364103e-10,2.7742851995,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.24,-0.137,0.103,2.53460425209,1.93073228,20.2039222554
3252,QChem B3LYP/def2-SVP DFT,-0.234,-0.139,0.095,3.90525992362,1.767463973,34.0053274909,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3253,QChem B3LYP/def2-SVP DFT,-0.234,-0.139,0.095,3.90525992362,1.767463973,34.0053274909,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.139,0.104,2.47797087255,2.0123664335,18.951200208
3254,QChem B3LYP/def2-SVP DFT,-0.236,-0.135,0.101,2.76278021009,1.821886742,23.3384789536,QChem BP86/def2-SVP DFT,-0.218,-0.156,0.062,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.11,0.167,0.0,2.9375535065,0.0,QChem PBE0/def2-SVP DFT,-0.245,-0.134,0.111,1.54229771351,2.0667892025,11.4846990155
3255,QChem B3LYP/def2-SVP DFT,-0.234,-0.138,0.096,3.67617206962,1.767463973,32.0105287702,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3256,QChem B3LYP/def2-SVP DFT,-0.235,-0.135,0.1,2.88932682839,1.7946753575,24.7775498045,QChem BP86/def2-SVP DFT,-0.218,-0.156,0.062,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.111,0.165,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.244,-0.135,0.109,1.80242293363,2.039577818,13.6007861402
3257,QChem B3LYP/def2-SVP DFT,-0.234,-0.139,0.095,3.90525992362,1.767463973,34.0053274909,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3258,QChem B3LYP/def2-SVP DFT,-0.234,-0.138,0.096,3.67617206962,1.767463973,32.0105287702,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.114,0.16,1.00810087745e-16,2.855919353,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3259,QChem B3LYP/def2-SVP DFT,-0.232,-0.139,0.093,4.21781797115,1.713041204,37.8937522075,QChem BP86/def2-SVP DFT,-0.216,-0.159,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.272,-0.115,0.157,2.1862389295e-10,2.801496584,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.242,-0.138,0.104,2.44446354651,1.985155049,18.951200208
3260,QChem B3LYP/def2-SVP DFT,-0.234,-0.139,0.095,3.90525992362,1.767463973,34.0053274909,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3261,QChem B3LYP/def2-SVP DFT,-0.235,-0.138,0.097,3.50670388195,1.7946753575,30.0718939897,QChem BP86/def2-SVP DFT,-0.218,-0.158,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.114,0.162,1.18940936468e-21,2.910342122,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.244,-0.137,0.107,2.05358009621,2.039577818,15.4959766597
3262,QChem B3LYP/def2-SVP DFT,-0.236,-0.137,0.099,3.1545839874,1.821886742,26.6482262065,QChem BP86/def2-SVP DFT,-0.218,-0.158,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.113,0.164,0.0,2.9375535065,0.0,QChem PBE0/def2-SVP DFT,-0.245,-0.136,0.109,1.82647027473,2.0667892025,13.6007861402
3263,QChem B3LYP/def2-SVP DFT,-0.233,-0.14,0.093,4.28481733245,1.7402525885,37.8937522075,QChem BP86/def2-SVP DFT,-0.217,-0.16,0.057,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.273,-0.116,0.157,2.20747421797e-10,2.8287079685,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.243,-0.139,0.104,2.47797087255,2.0123664335,18.951200208
3264,QChem B3LYP/def2-SVP DFT,-0.235,-0.138,0.097,3.50670388195,1.7946753575,30.0718939897,QChem BP86/def2-SVP DFT,-0.218,-0.158,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.114,0.162,1.18940936468e-21,2.910342122,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.244,-0.137,0.107,2.05358009621,2.039577818,15.4959766597
3265,QChem B3LYP/def2-SVP DFT,-0.234,-0.139,0.095,3.90525992362,1.767463973,34.0053274909,QChem BP86/def2-SVP DFT,-0.217,-0.159,0.058,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.274,-0.115,0.159,3.3436126972e-14,2.855919353,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.243,-0.138,0.105,2.28690005889,2.0123664335,17.4899153787
3266,QChem B3LYP/def2-SVP DFT,-0.235,-0.138,0.097,3.50670388195,1.7946753575,30.0718939897,QChem BP86/def2-SVP DFT,-0.218,-0.158,0.06,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.276,-0.113,0.163,0.0,2.910342122,0.0,QChem PBE0/def2-SVP DFT,-0.244,-0.137,0.107,2.05358009621,2.039577818,15.4959766597
3267,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.173,-0.112,0.061,1.07773419575,0.1075695185,154.194905621,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3268,QChem B3LYP/def2-SVP DFT,-0.189,-0.091,0.098,0.994182719182,0.5429516705,28.1807549529,QChem BP86/def2-SVP DFT,-0.173,-0.112,0.061,1.07773419575,0.1075695185,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.067,0.163,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
3269,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3270,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3271,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3272,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3273,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3274,QChem B3LYP/def2-SVP DFT,-0.189,-0.092,0.097,1.06089980157,0.5429516705,30.0718939897,QChem BP86/def2-SVP DFT,-0.173,-0.112,0.061,1.07773419575,0.1075695185,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.067,0.163,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.091,0.108,0.762803558592,0.8150655155,14.4034914319
3275,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3276,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3277,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3278,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.231,-0.066,0.165,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3279,QChem B3LYP/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.231,-0.067,0.164,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.09,0.109,0.720292584371,0.8150655155,13.6007861402
3280,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3281,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.085,0.144,0.0151820468387,1.6314070505,0.14322392765,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3282,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3283,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3284,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3285,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.085,0.144,0.0151820468387,1.6314070505,0.14322392765,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3286,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3287,QChem B3LYP/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3288,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3289,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3290,QChem B3LYP/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3291,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3292,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3293,QChem B3LYP/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3294,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3295,QChem B3LYP/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3296,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.084,0.145,0.0106356808021,1.6314070505,0.100334559226,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3297,QChem B3LYP/def2-SVP DFT,-0.189,-0.108,0.081,2.42621860088,0.5429516705,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.085,0.144,0.0151820468387,1.6314070505,0.14322392765,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3298,QChem B3LYP/def2-SVP DFT,-0.178,-0.102,0.076,1.35307232565,0.243626441,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.082,0.135,0.117230246967,1.3048704365,1.38267425144,QChem PBE0/def2-SVP DFT,-0.186,-0.101,0.085,1.71836196986,0.461317517,57.3274063941
3299,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.216,-0.083,0.133,0.15041663529,1.277659052,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3300,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
3301,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3302,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
3303,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3304,QChem B3LYP/def2-SVP DFT,-0.178,-0.102,0.076,1.35307232565,0.243626441,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
3305,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3306,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
3307,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3308,QChem B3LYP/def2-SVP DFT,-0.178,-0.101,0.077,1.29536906598,0.243626441,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937
3309,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3310,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.162,-0.121,0.041,-3.56321418095,-0.191755711,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3311,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
3312,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3313,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3314,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441
3315,QChem B3LYP/def2-SVP DFT,-0.183,-0.101,0.082,1.62040687812,0.3796833635,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
3316,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3317,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
3318,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3319,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3320,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.221,-0.081,0.14,0.0443497687195,1.4137159745,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.102,0.089,1.8201375477,0.5973744395,46.8926914285
3321,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.168,-0.12,0.048,-0.429760528579,-0.028487404,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.076,0.154,6.57595656603e-07,1.658618435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3322,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.12,0.047,-0.856358342539,-0.0556987885,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3323,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.169,-0.12,0.049,-0.0190014002825,-0.0012760195,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.076,0.154,6.57595656603e-07,1.658618435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3324,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.119,0.049,-0.424210262001,-0.028487404,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
3325,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.229,-0.077,0.152,2.46418812253e-05,1.6314070505,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897
3326,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.168,-0.12,0.048,-0.429760528579,-0.028487404,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3327,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.077,0.153,5.05168950587e-06,1.658618435,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897
3328,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.077,0.153,5.05168950587e-06,1.658618435,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897
3329,QChem B3LYP/def2-SVP DFT,-0.187,-0.101,0.086,1.72310291121,0.4885289015,54.2835874937,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.229,-0.077,0.152,2.46418812253e-05,1.6314070505,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
3330,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.168,-0.119,0.049,-0.424210262001,-0.028487404,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
3331,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.168,-0.12,0.048,-0.429760528579,-0.028487404,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3332,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.12,0.049,-0.0190014002825,-0.0012760195,229.179560794,QChem M06-2X/def2-SVP DFT,-0.23,-0.076,0.154,6.57595656603e-07,1.658618435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3333,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.077,0.153,5.05168950587e-06,1.658618435,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3334,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.169,-0.119,0.05,-0.0185143800581,-0.0012760195,223.305515752,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
3335,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.168,-0.12,0.048,-0.429760528579,-0.028487404,232.178091878,QChem M06-2X/def2-SVP DFT,-0.23,-0.076,0.154,6.57595656603e-07,1.658618435,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3336,QChem B3LYP/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.229,-0.077,0.152,2.46418812253e-05,1.6314070505,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3337,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.209,-0.119,0.09,3.16499821637,1.0871793605,44.8043166441
3338,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.238,-0.099,0.139,0.0787952528644,1.876309511,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.12,0.089,3.31252200343,1.0871793605,46.8926914285
3339,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.209,-0.12,0.089,3.31252200343,1.0871793605,46.8926914285
3340,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.12,0.088,3.39461429783,1.059967976,49.2884633879
3341,QChem B3LYP/def2-SVP DFT,-0.201,-0.121,0.08,4.06171299088,0.8694882845,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.14,0.044,6.89873181026,0.406894748,260.936459237,QChem M06-2X/def2-SVP DFT,-0.24,-0.099,0.141,0.0485735312042,1.93073228,0.387190957843,QChem PBE0/def2-SVP DFT,-0.21,-0.121,0.089,3.39543225097,1.114390745,46.8926914285
3342,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.119,0.089,3.22961175589,1.059967976,46.8926914285
3343,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.137,0.046,6.01696500032,0.3796833635,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.209,-0.119,0.09,3.16499821637,1.0871793605,44.8043166441
3344,QChem B3LYP/def2-SVP DFT,-0.2,-0.121,0.079,4.10594585966,0.8422769,75.0249847282,QChem BP86/def2-SVP DFT,-0.184,-0.139,0.045,6.67163744889,0.406894748,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.099,0.14,0.0597154683055,1.9035208955,0.482810583092,QChem PBE0/def2-SVP DFT,-0.209,-0.12,0.089,3.31252200343,1.0871793605,46.8926914285
3345,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.119,0.089,3.22961175589,1.059967976,46.8926914285
3346,QChem B3LYP/def2-SVP DFT,-0.201,-0.121,0.08,4.06171299088,0.8694882845,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.139,0.045,6.67163744889,0.406894748,252.346880717,QChem M06-2X/def2-SVP DFT,-0.24,-0.098,0.142,0.0365017403631,1.93073228,0.29096389461,QChem PBE0/def2-SVP DFT,-0.21,-0.12,0.09,3.24421604053,1.114390745,44.8043166441
3347,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.209,-0.12,0.089,3.31252200343,1.0871793605,46.8926914285
3348,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.099,0.14,0.0597154683055,1.9035208955,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.12,0.088,3.39461429783,1.059967976,49.2884633879
3349,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.138,0.046,6.44819260702,0.406894748,243.895341003,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.209,-0.12,0.089,3.31252200343,1.0871793605,46.8926914285
3350,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.208,-0.12,0.088,3.39461429783,1.059967976,49.2884633879
3351,QChem B3LYP/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722,QChem BP86/def2-SVP DFT,-0.183,-0.138,0.045,6.22546680461,0.3796833635,252.346880717,QChem M06-2X/def2-SVP DFT,-0.239,-0.098,0.141,0.0478889448181,1.9035208955,0.387190957843,QChem PBE0/def2-SVP DFT,-0.208,-0.119,0.089,3.22961175589,1.059967976,46.8926914285
3352,QChem B3LYP/def2-SVP DFT,-0.201,-0.121,0.08,4.06171299088,0.8694882845,71.8940723722,QChem BP86/def2-SVP DFT,-0.184,-0.14,0.044,6.89873181026,0.406894748,260.936459237,QChem M06-2X/def2-SVP DFT,-0.24,-0.099,0.141,0.0485735312042,1.93073228,0.387190957843,QChem PBE0/def2-SVP DFT,-0.21,-0.121,0.089,3.39543225097,1.114390745,46.8926914285
3353,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.096,0.102,1.10173208481,0.787854131,21.5217591991
3354,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
3355,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.17,-0.117,0.053,0.341449914407,0.025935365,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
3356,QChem B3LYP/def2-SVP DFT,-0.185,-0.095,0.09,1.2637704366,0.4341061325,44.8043166441,QChem BP86/def2-SVP DFT,-0.168,-0.116,0.052,-0.388730555334,-0.028487404,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536
3357,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
3358,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.195,-0.094,0.101,1.07093955559,0.7062199775,23.3384789536
3359,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
3360,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
3361,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045
3362,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
3363,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.118,0.051,-0.0180158982304,-0.0012760195,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.096,0.1,1.18078342256,0.733431362,24.7775498045
3364,QChem B3LYP/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
3365,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991
3366,QChem B3LYP/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.096,0.1,1.18078342256,0.733431362,24.7775498045
3367,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.116,0.053,-0.016799329759,-0.0012760195,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991
3368,QChem B3LYP/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441,QChem BP86/def2-SVP DFT,-0.168,-0.118,0.05,-0.413337432951,-0.028487404,223.305515752,QChem M06-2X/def2-SVP DFT,-0.227,-0.073,0.154,6.25230005987e-07,1.5769842815,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.195,-0.096,0.099,1.22281488813,0.7062199775,26.6482262065
3369,QChem B3LYP/def2-SVP DFT,-0.186,-0.095,0.091,1.26982185788,0.461317517,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.117,0.052,-0.0174121786896,-0.0012760195,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.072,0.155,4.79501151973e-08,1.5769842815,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991
3370,QChem B3LYP/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441,QChem BP86/def2-SVP DFT,-0.17,-0.118,0.052,0.353906197955,0.025935365,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.196,-0.096,0.1,1.18078342256,0.733431362,24.7775498045
3371,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554
3372,QChem B3LYP/def2-SVP DFT,-0.21,-0.129,0.081,4.979735216,1.114390745,68.7727422076,QChem BP86/def2-SVP DFT,-0.196,-0.148,0.048,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.106,0.141,0.053365635907,2.1212119715,0.387190957843,QChem PBE0/def2-SVP DFT,-0.219,-0.129,0.09,3.95717645795,1.3592932055,44.8043166441
3373,QChem B3LYP/def2-SVP DFT,-0.211,-0.129,0.082,4.87211218755,1.1416021295,65.6825638976,QChem BP86/def2-SVP DFT,-0.197,-0.148,0.049,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.105,0.144,0.0202466873759,2.1756347405,0.14322392765,QChem PBE0/def2-SVP DFT,-0.22,-0.128,0.092,3.63346926265,1.38650459,40.3318149771
3374,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.194,-0.149,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.244,-0.107,0.137,0.134435397543,2.039577818,1.01442733419,QChem PBE0/def2-SVP DFT,-0.216,-0.13,0.086,4.50646425478,1.277659052,54.2835874937
3375,QChem B3LYP/def2-SVP DFT,-0.211,-0.128,0.083,4.63930639353,1.1416021295,62.5440316034,QChem BP86/def2-SVP DFT,-0.196,-0.148,0.048,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.248,-0.105,0.143,0.0303828782235,2.148423356,0.217648979454,QChem PBE0/def2-SVP DFT,-0.22,-0.128,0.092,3.63346926265,1.38650459,40.3318149771
3376,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.195,-0.149,0.046,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.245,-0.107,0.138,0.111413732803,2.0667892025,0.829640850935,QChem PBE0/def2-SVP DFT,-0.217,-0.13,0.087,4.38777122969,1.3048704365,51.7516465031
3377,QChem B3LYP/def2-SVP DFT,-0.211,-0.129,0.082,4.87211218755,1.1416021295,65.6825638976,QChem BP86/def2-SVP DFT,-0.197,-0.148,0.049,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.248,-0.105,0.143,0.0303828782235,2.148423356,0.217648979454,QChem PBE0/def2-SVP DFT,-0.22,-0.128,0.092,3.63346926265,1.38650459,40.3318149771
3378,QChem B3LYP/def2-SVP DFT,-0.211,-0.128,0.083,4.63930639353,1.1416021295,62.5440316034,QChem BP86/def2-SVP DFT,-0.197,-0.148,0.049,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.104,0.145,0.0141836806669,2.1756347405,0.100334559226,QChem PBE0/def2-SVP DFT,-0.22,-0.128,0.092,3.63346926265,1.38650459,40.3318149771
3379,QChem B3LYP/def2-SVP DFT,-0.209,-0.129,0.08,5.07863143262,1.0871793605,71.8940723722,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.106,0.14,0.0656910181445,2.094000587,0.482810583092,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3380,QChem B3LYP/def2-SVP DFT,-0.21,-0.13,0.08,5.20574623784,1.114390745,71.8940723722,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.106,0.14,0.0656910181445,2.094000587,0.482810583092,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3381,QChem B3LYP/def2-SVP DFT,-0.209,-0.13,0.079,5.29980056909,1.0871793605,75.0249847282,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3382,QChem B3LYP/def2-SVP DFT,-0.209,-0.13,0.079,5.29980056909,1.0871793605,75.0249847282,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3383,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.194,-0.149,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.244,-0.108,0.136,0.159662799865,2.039577818,1.20478915075,QChem PBE0/def2-SVP DFT,-0.216,-0.13,0.086,4.50646425478,1.277659052,54.2835874937
3384,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.195,-0.149,0.046,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.245,-0.107,0.138,0.111413732803,2.0667892025,0.829640850935,QChem PBE0/def2-SVP DFT,-0.217,-0.13,0.087,4.38777122969,1.3048704365,51.7516465031
3385,QChem B3LYP/def2-SVP DFT,-0.209,-0.13,0.079,5.29980056909,1.0871793605,75.0249847282,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3386,QChem B3LYP/def2-SVP DFT,-0.209,-0.129,0.08,5.07863143262,1.0871793605,71.8940723722,QChem BP86/def2-SVP DFT,-0.195,-0.148,0.047,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.106,0.14,0.0656910181445,2.094000587,0.482810583092,QChem PBE0/def2-SVP DFT,-0.218,-0.129,0.089,4.05871423129,1.332081821,46.8926914285
3387,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.194,-0.149,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.244,-0.107,0.137,0.134435397543,2.039577818,1.01442733419,QChem PBE0/def2-SVP DFT,-0.217,-0.129,0.088,4.17892987416,1.3048704365,49.2884633879
3388,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3389,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3390,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3391,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3392,QChem B3LYP/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3393,QChem B3LYP/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3394,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3395,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3396,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3397,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.13,0.033,-3.61797030873,-0.1645443265,338.399469292,QChem M06-2X/def2-SVP DFT,-0.214,-0.091,0.123,0.37276247188,1.223236283,4.68996299216,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3398,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3399,QChem B3LYP/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3400,QChem B3LYP/def2-SVP DFT,-0.177,-0.112,0.065,1.87450040724,0.2164150565,133.304758961,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.215,-0.091,0.124,0.347892028218,1.2504476675,4.28180163462,QChem PBE0/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056
3401,QChem B3LYP/def2-SVP DFT,-0.176,-0.112,0.064,1.70405342425,0.189203672,138.612128574,QChem BP86/def2-SVP DFT,-0.163,-0.129,0.034,-3.61240285194,-0.1645443265,337.878728583,QChem M06-2X/def2-SVP DFT,-0.214,-0.092,0.122,0.403526787964,1.223236283,5.07702852263,QChem PBE0/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409
3402,QChem B3LYP/def2-SVP DFT,-0.195,-0.095,0.1,1.13697461728,0.7062199775,24.7775498045,QChem BP86/def2-SVP DFT,-0.179,-0.116,0.063,2.53082497869,0.2708378255,143.813740162,QChem M06-2X/def2-SVP DFT,-0.236,-0.07,0.166,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.094,0.111,0.730060915579,0.9783338225,11.4846990155
3403,QChem B3LYP/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554,QChem BP86/def2-SVP DFT,-0.18,-0.115,0.065,2.58158269834,0.29804921,133.304758961,QChem M06-2X/def2-SVP DFT,-0.238,-0.069,0.169,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
3404,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3405,QChem B3LYP/def2-SVP DFT,-0.194,-0.095,0.099,1.17569856863,0.679008593,26.6482262065,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.071,0.164,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.095,0.109,0.840529289844,0.951122438,13.6007861402
3406,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3407,QChem B3LYP/def2-SVP DFT,-0.194,-0.095,0.099,1.17569856863,0.679008593,26.6482262065,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.07,0.165,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.094,0.11,0.774369712502,0.951122438,12.5302437172
3408,QChem B3LYP/def2-SVP DFT,-0.194,-0.095,0.099,1.17569856863,0.679008593,26.6482262065,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.071,0.164,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.095,0.109,0.840529289844,0.951122438,13.6007861402
3409,QChem B3LYP/def2-SVP DFT,-0.194,-0.095,0.099,1.17569856863,0.679008593,26.6482262065,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.235,-0.071,0.164,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.095,0.109,0.840529289844,0.951122438,13.6007861402
3410,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3411,QChem B3LYP/def2-SVP DFT,-0.191,-0.094,0.097,1.16723910941,0.5973744395,30.0718939897,QChem BP86/def2-SVP DFT,-0.175,-0.114,0.061,1.62299348478,0.1619922875,154.194905621,QChem M06-2X/def2-SVP DFT,-0.232,-0.07,0.162,7.000920045530002e-22,1.713041204,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.201,-0.093,0.108,0.813736742578,0.8694882845,14.4034914319
3412,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3413,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3414,QChem B3LYP/def2-SVP DFT,-0.192,-0.094,0.098,1.14366059929,0.624585824,28.1807549529,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.232,-0.069,0.163,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.093,0.108,0.813736742578,0.8694882845,14.4034914319
3415,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.116,0.061,2.16825277381,0.2164150565,154.194905621,QChem M06-2X/def2-SVP DFT,-0.233,-0.072,0.161,3.52738875603e-19,1.7402525885,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.202,-0.095,0.107,0.902855765683,0.896699669,15.4959766597
3416,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
3417,QChem B3LYP/def2-SVP DFT,-0.181,-0.105,0.076,1.80645872114,0.3252605945,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
3418,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3419,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.123,0.041,-2.55192757438,-0.137332942,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
3420,QChem B3LYP/def2-SVP DFT,-0.181,-0.103,0.078,1.66339288376,0.3252605945,78.706567914,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
3421,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3422,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
3423,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3424,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3425,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.084,0.136,0.108538739199,1.38650459,1.20478915075,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3426,QChem B3LYP/def2-SVP DFT,-0.18,-0.105,0.075,1.72766876557,0.29804921,89.2113463989,QChem BP86/def2-SVP DFT,-0.164,-0.123,0.041,-2.55192757438,-0.137332942,285.983652168,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3427,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3428,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3429,QChem B3LYP/def2-SVP DFT,-0.18,-0.104,0.076,1.65532992264,0.29804921,85.4759975271,QChem BP86/def2-SVP DFT,-0.164,-0.122,0.042,-2.48210685005,-0.137332942,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.084,0.135,0.122119617185,1.3592932055,1.38267425144,QChem PBE0/def2-SVP DFT,-0.189,-0.104,0.085,2.02244109031,0.5429516705,57.3274063941
3430,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.164,-0.121,0.043,-2.40575110101,-0.137332942,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.189,-0.103,0.086,1.91505886594,0.5429516705,54.2835874937
3431,QChem B3LYP/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649,QChem BP86/def2-SVP DFT,-0.165,-0.122,0.043,-1.92907145469,-0.1101215575,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.083,0.137,0.0913891561804,1.38650459,1.01442733419,QChem PBE0/def2-SVP DFT,-0.19,-0.104,0.086,2.01103684331,0.570163055,54.2835874937
3432,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3433,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3434,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3435,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.078,0.137,0.08242118923,1.2504476675,1.01442733419,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3436,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3437,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3438,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3439,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3440,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3441,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3442,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3443,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3444,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3445,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.214,-0.077,0.137,0.0806275958399,1.223236283,1.01442733419,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3446,QChem B3LYP/def2-SVP DFT,-0.175,-0.099,0.076,0.899685930173,0.1619922875,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.214,-0.077,0.137,0.0806275958399,1.223236283,1.01442733419,QChem PBE0/def2-SVP DFT,-0.184,-0.099,0.085,1.51564255623,0.406894748,57.3274063941
3447,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.077,0.138,0.0674074753932,1.2504476675,0.829640850935,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3448,QChem B3LYP/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.12,0.086,3.54668448114,1.005545207,54.2835874937
3449,QChem B3LYP/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271,QChem BP86/def2-SVP DFT,-0.18,-0.139,0.041,5.53836527816,0.29804921,285.983652168,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.121,0.085,3.74555610617,1.005545207,57.3274063941
3450,QChem B3LYP/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.12,0.086,3.54668448114,1.005545207,54.2835874937
3451,QChem B3LYP/def2-SVP DFT,-0.198,-0.121,0.077,4.18904395441,0.787854131,81.8307794649,QChem BP86/def2-SVP DFT,-0.18,-0.139,0.041,5.53836527816,0.29804921,285.983652168,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.206,-0.12,0.086,3.54668448114,1.005545207,54.2835874937
3452,QChem B3LYP/def2-SVP DFT,-0.198,-0.122,0.076,4.37564829553,0.787854131,85.4759975271,QChem BP86/def2-SVP DFT,-0.18,-0.14,0.04,5.59204876628,0.29804921,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.099,0.139,0.0787952528644,1.876309511,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.121,0.085,3.74555610617,1.005545207,57.3274063941
3453,QChem B3LYP/def2-SVP DFT,-0.198,-0.121,0.077,4.18904395441,0.787854131,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.121,0.086,3.6426624585,1.0327565915,54.2835874937
3454,QChem B3LYP/def2-SVP DFT,-0.198,-0.12,0.078,4.02911074107,0.787854131,78.706567914,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.12,0.086,3.54668448114,1.005545207,54.2835874937
3455,QChem B3LYP/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271,QChem BP86/def2-SVP DFT,-0.18,-0.14,0.04,5.59204876628,0.29804921,288.755697568,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.121,0.085,3.74555610617,1.005545207,57.3274063941
3456,QChem B3LYP/def2-SVP DFT,-0.198,-0.121,0.077,4.18904395441,0.787854131,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.121,0.086,3.6426624585,1.0327565915,54.2835874937
3457,QChem B3LYP/def2-SVP DFT,-0.198,-0.122,0.076,4.37564829553,0.787854131,85.4759975271,QChem BP86/def2-SVP DFT,-0.181,-0.14,0.041,6.04400858144,0.3252605945,285.983652168,QChem M06-2X/def2-SVP DFT,-0.238,-0.099,0.139,0.0787952528644,1.876309511,0.646313400786,QChem PBE0/def2-SVP DFT,-0.207,-0.121,0.086,3.6426624585,1.0327565915,54.2835874937
3458,QChem B3LYP/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.12,0.086,3.54668448114,1.005545207,54.2835874937
3459,QChem B3LYP/def2-SVP DFT,-0.198,-0.121,0.077,4.18904395441,0.787854131,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.121,0.086,3.6426624585,1.0327565915,54.2835874937
3460,QChem B3LYP/def2-SVP DFT,-0.197,-0.121,0.076,4.22451949704,0.7606427465,85.4759975271,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.237,-0.098,0.139,0.0776525160665,1.8490981265,0.646313400786,QChem PBE0/def2-SVP DFT,-0.206,-0.121,0.085,3.74555610617,1.005545207,57.3274063941
3461,QChem B3LYP/def2-SVP DFT,-0.198,-0.121,0.077,4.18904395441,0.787854131,81.8307794649,QChem BP86/def2-SVP DFT,-0.181,-0.139,0.042,5.87864454008,0.3252605945,278.159141026,QChem M06-2X/def2-SVP DFT,-0.238,-0.098,0.14,0.0588618183285,1.876309511,0.482810583092,QChem PBE0/def2-SVP DFT,-0.207,-0.12,0.087,3.47275831585,1.0327565915,51.7516465031
3462,QChem B3LYP/def2-SVP DFT,-0.198,-0.111,0.087,2.64924669339,0.787854131,51.7516465031,QChem BP86/def2-SVP DFT,-0.18,-0.131,0.049,4.43829607862,0.29804921,229.179560794,QChem M06-2X/def2-SVP DFT,-0.238,-0.086,0.152,2.8341054489e-05,1.876309511,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.206,-0.109,0.097,1.96478391823,1.005545207,30.0718939897
3463,QChem B3LYP/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879,QChem BP86/def2-SVP DFT,-0.18,-0.13,0.05,4.32453920176,0.29804921,223.305515752,QChem M06-2X/def2-SVP DFT,-0.238,-0.085,0.153,5.71471585416e-06,1.876309511,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.206,-0.108,0.098,1.84122403977,1.005545207,28.1807549529
3464,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.207,-0.107,0.1,1.66268028061,1.0327565915,24.7775498045
3465,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.208,-0.107,0.101,1.60737683628,1.059967976,23.3384789536
3466,QChem B3LYP/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285,QChem BP86/def2-SVP DFT,-0.181,-0.13,0.051,4.59229797731,0.3252605945,217.293230097,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.207,-0.108,0.099,1.78821072206,1.0327565915,26.6482262065
3467,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.207,-0.107,0.1,1.66268028061,1.0327565915,24.7775498045
3468,QChem B3LYP/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285,QChem BP86/def2-SVP DFT,-0.181,-0.128,0.053,4.28219160023,0.3252605945,202.619962665,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.207,-0.107,0.1,1.66268028061,1.0327565915,24.7775498045
3469,QChem B3LYP/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.13,0.051,4.59229797731,0.3252605945,217.293230097,QChem M06-2X/def2-SVP DFT,-0.24,-0.085,0.155,5.87062511194e-08,1.93073228,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.208,-0.108,0.1,1.70648908589,1.059967976,24.7775498045
3470,QChem B3LYP/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285,QChem BP86/def2-SVP DFT,-0.181,-0.13,0.051,4.59229797731,0.3252605945,217.293230097,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.207,-0.108,0.099,1.78821072206,1.0327565915,26.6482262065
3471,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.13,0.051,4.59229797731,0.3252605945,217.293230097,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.207,-0.108,0.099,1.78821072206,1.0327565915,26.6482262065
3472,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.207,-0.108,0.099,1.78821072206,1.0327565915,26.6482262065
3473,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.085,0.154,7.5469260845e-07,1.9035208955,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.208,-0.107,0.101,1.60737683628,1.059967976,23.3384789536
3474,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.182,-0.13,0.052,4.80972671768,0.352471979,210.011652048,QChem M06-2X/def2-SVP DFT,-0.24,-0.085,0.155,5.87062511194e-08,1.93073228,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.208,-0.107,0.101,1.60737683628,1.059967976,23.3384789536
3475,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.207,-0.107,0.1,1.66268028061,1.0327565915,24.7775498045
3476,QChem B3LYP/def2-SVP DFT,-0.199,-0.108,0.091,2.24354803155,0.8150655155,42.3633640477,QChem BP86/def2-SVP DFT,-0.181,-0.128,0.053,4.28219160023,0.3252605945,202.619962665,QChem M06-2X/def2-SVP DFT,-0.239,-0.083,0.156,6.13943419849e-09,1.9035208955,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.207,-0.106,0.101,1.56611243007,1.0327565915,23.3384789536
3477,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.128,0.053,4.28219160023,0.3252605945,202.619962665,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.207,-0.107,0.1,1.66268028061,1.0327565915,24.7775498045
3478,QChem B3LYP/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441,QChem BP86/def2-SVP DFT,-0.181,-0.129,0.052,4.43840834104,0.3252605945,210.011652048,QChem M06-2X/def2-SVP DFT,-0.239,-0.084,0.155,5.78788560485e-08,1.9035208955,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.208,-0.107,0.101,1.60737683628,1.059967976,23.3384789536
3479,QChem B3LYP/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285,QChem BP86/def2-SVP DFT,-0.181,-0.13,0.051,4.59229797731,0.3252605945,217.293230097,QChem M06-2X/def2-SVP DFT,-0.24,-0.085,0.155,5.87062511194e-08,1.93073228,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.208,-0.108,0.1,1.70648908589,1.059967976,24.7775498045
3480,QChem B3LYP/def2-SVP DFT,-0.21,-0.048,0.162,4.55433324488e-22,1.114390745,6.2897718973399986e-21,QChem BP86/def2-SVP DFT,-0.188,-0.075,0.113,0.327709616509,0.515740286,9.7792537715,QChem M06-2X/def2-SVP DFT,-0.256,-0.017,0.239,0.0,2.366114432,0.0,QChem PBE0/def2-SVP DFT,-0.22,-0.046,0.174,0.0,1.38650459,0.0
3481,QChem B3LYP/def2-SVP DFT,-0.205,-0.059,0.146,0.00403019311482,0.9783338225,0.0633995792819,QChem BP86/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem M06-2X/def2-SVP DFT,-0.251,-0.029,0.222,0.0,2.2300575095,0.0,QChem PBE0/def2-SVP DFT,-0.215,-0.057,0.158,9.99377172939e-13,1.2504476675,1.23001807044e-11
3482,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.073,0.159,2.0055700503199998e-14,1.713041204,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3483,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.125,0.052,2.95313483446,0.2164150565,210.011652048,QChem M06-2X/def2-SVP DFT,-0.234,-0.071,0.163,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.095,0.108,0.864669926564,0.9239110535,14.4034914319
3484,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3485,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3486,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3487,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.073,0.159,2.0055700503199998e-14,1.713041204,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3488,QChem B3LYP/def2-SVP DFT,-0.193,-0.096,0.097,1.27357841726,0.6517972085,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.125,0.052,2.95313483446,0.2164150565,210.011652048,QChem M06-2X/def2-SVP DFT,-0.234,-0.071,0.163,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.095,0.108,0.864669926564,0.9239110535,14.4034914319
3489,QChem B3LYP/def2-SVP DFT,-0.191,-0.097,0.094,1.39857485049,0.5973744395,36.0318586839,QChem BP86/def2-SVP DFT,-0.176,-0.125,0.051,2.6713338625,0.189203672,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.073,0.159,2.0055700503199998e-14,1.713041204,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.201,-0.096,0.105,0.988106726453,0.8694882845,17.4899153787
3490,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.176,-0.124,0.052,2.58181645782,0.189203672,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.095,0.106,0.932448161153,0.8694882845,16.5047347589
3491,QChem B3LYP/def2-SVP DFT,-0.205,-0.036,0.169,0.0,0.9783338225,0.0,QChem BP86/def2-SVP DFT,-0.183,-0.064,0.119,0.156565503188,0.3796833635,6.34632190602,QChem M06-2X/def2-SVP DFT,-0.25,-0.006,0.244,0.0,2.202846125,0.0,QChem PBE0/def2-SVP DFT,-0.214,-0.033,0.181,0.0,1.223236283,0.0
3492,QChem B3LYP/def2-SVP DFT,-0.183,-0.086,0.097,0.741881878042,0.3796833635,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.224,-0.063,0.161,3.03098599749e-19,1.495350128,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
3493,QChem B3LYP/def2-SVP DFT,-0.182,-0.086,0.096,0.733111205839,0.352471979,32.0105287702,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.224,-0.062,0.162,6.1112521180200015e-22,1.495350128,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.191,-0.085,0.106,0.640630480665,0.5973744395,16.5047347589
3494,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.166,-0.107,0.059,-0.886877288409,-0.082910173,164.627847281,QChem M06-2X/def2-SVP DFT,-0.226,-0.062,0.164,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402
3495,QChem B3LYP/def2-SVP DFT,-0.183,-0.086,0.097,0.741881878042,0.3796833635,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.224,-0.063,0.161,3.03098599749e-19,1.495350128,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
3496,QChem B3LYP/def2-SVP DFT,-0.183,-0.086,0.097,0.741881878042,0.3796833635,30.0718939897,QChem BP86/def2-SVP DFT,-0.167,-0.108,0.059,-0.595801319973,-0.0556987885,164.627847281,QChem M06-2X/def2-SVP DFT,-0.226,-0.062,0.164,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319
3497,QChem B3LYP/def2-SVP DFT,-0.182,-0.087,0.095,0.778796464774,0.352471979,34.0053274909,QChem BP86/def2-SVP DFT,-0.166,-0.109,0.057,-0.954921726489,-0.082910173,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.064,0.16,5.27838355993e-17,1.495350128,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.191,-0.086,0.105,0.678870218729,0.5973744395,17.4899153787
3498,QChem B3LYP/def2-SVP DFT,-0.182,-0.087,0.095,0.778796464774,0.352471979,34.0053274909,QChem BP86/def2-SVP DFT,-0.165,-0.109,0.056,-1.31319152346,-0.1101215575,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.064,0.16,5.27838355993e-17,1.495350128,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.191,-0.086,0.105,0.678870218729,0.5973744395,17.4899153787
3499,QChem B3LYP/def2-SVP DFT,-0.183,-0.086,0.097,0.741881878042,0.3796833635,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.225,-0.062,0.163,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
3500,QChem B3LYP/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.107,0.06,-0.580203048583,-0.0556987885,160.317836957,QChem M06-2X/def2-SVP DFT,-0.226,-0.062,0.164,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402
3501,QChem B3LYP/def2-SVP DFT,-0.183,-0.086,0.097,0.741881878042,0.3796833635,30.0718939897,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.225,-0.063,0.162,6.22246060895e-22,1.5225615125,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
3502,QChem B3LYP/def2-SVP DFT,-0.182,-0.086,0.096,0.733111205839,0.352471979,32.0105287702,QChem BP86/def2-SVP DFT,-0.166,-0.108,0.058,-0.920310226191,-0.082910173,170.833883502,QChem M06-2X/def2-SVP DFT,-0.224,-0.062,0.162,6.1112521180200015e-22,1.495350128,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597
3503,QChem B3LYP/def2-SVP DFT,-0.182,-0.087,0.095,0.778796464774,0.352471979,34.0053274909,QChem BP86/def2-SVP DFT,-0.165,-0.108,0.057,-1.26833009758,-0.1101215575,177.258692052,QChem M06-2X/def2-SVP DFT,-0.223,-0.063,0.16,5.18233105563e-17,1.4681387435,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.191,-0.086,0.105,0.678870218729,0.5973744395,17.4899153787
3504,QChem B3LYP/def2-SVP DFT,-0.182,-0.086,0.096,0.733111205839,0.352471979,32.0105287702,QChem BP86/def2-SVP DFT,-0.165,-0.108,0.057,-1.26833009758,-0.1101215575,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.062,0.162,6.1112521180200015e-22,1.495350128,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.191,-0.085,0.106,0.640630480665,0.5973744395,16.5047347589
3505,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.076,0.151,8.7225280234e-05,1.5769842815,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3506,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3507,QChem B3LYP/def2-SVP DFT,-0.186,-0.1,0.086,1.62712493385,0.461317517,54.2835874937,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3508,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.119,0.051,0.366176924732,0.025935365,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702
3509,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.17,-0.119,0.051,0.366176924732,0.025935365,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702
3510,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
3511,QChem B3LYP/def2-SVP DFT,-0.185,-0.099,0.086,1.53114695648,0.4341061325,54.2835874937,QChem BP86/def2-SVP DFT,-0.17,-0.119,0.051,0.366176924732,0.025935365,217.293230097,QChem M06-2X/def2-SVP DFT,-0.225,-0.076,0.149,0.000776939874345,1.5225615125,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702
3512,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3513,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3514,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3515,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.1,0.096,1.52547374609,0.733431362,32.0105287702
3516,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.227,-0.077,0.15,0.000303479420543,1.5769842815,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3517,QChem B3LYP/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.226,-0.077,0.149,0.000790825428052,1.549772897,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
3518,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.118,0.053,0.699699158573,0.0531467495,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.076,0.15,0.000298242782932,1.549772897,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.196,-0.098,0.098,1.34296443942,0.733431362,28.1807549529
3519,QChem B3LYP/def2-SVP DFT,-0.18,-0.111,0.069,2.21196345333,0.29804921,114.218791119,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.093,0.126,0.318146807933,1.3592932055,3.60215180532,QChem PBE0/def2-SVP DFT,-0.189,-0.112,0.077,2.88689025462,0.5429516705,81.8307794649
3520,QChem B3LYP/def2-SVP DFT,-0.179,-0.11,0.069,2.01001496292,0.2708378255,114.218791119,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.092,0.126,0.311777898648,1.332081821,3.60215180532,QChem PBE0/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649
3521,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.128,0.036,-2.86412245584,-0.137332942,320.970002597,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.187,-0.112,0.075,2.83180124584,0.4885289015,89.2113463989
3522,QChem B3LYP/def2-SVP DFT,-0.179,-0.111,0.068,2.09661849631,0.2708378255,119.140023584,QChem BP86/def2-SVP DFT,-0.164,-0.127,0.037,-2.77578628073,-0.137332942,311.070543761,QChem M06-2X/def2-SVP DFT,-0.218,-0.093,0.125,0.341124671325,1.332081821,3.94121217694,QChem PBE0/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649
3523,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.128,0.036,-2.86412245584,-0.137332942,320.970002597,QChem M06-2X/def2-SVP DFT,-0.218,-0.094,0.124,0.37060379135,1.332081821,4.28180163462,QChem PBE0/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271
3524,QChem B3LYP/def2-SVP DFT,-0.18,-0.111,0.069,2.21196345333,0.29804921,114.218791119,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.093,0.126,0.318146807933,1.3592932055,3.60215180532,QChem PBE0/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914
3525,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.128,0.036,-2.86412245584,-0.137332942,320.970002597,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271
3526,QChem B3LYP/def2-SVP DFT,-0.178,-0.111,0.067,1.96464003977,0.243626441,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.127,0.037,-2.77578628073,-0.137332942,311.070543761,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.187,-0.112,0.075,2.83180124584,0.4885289015,89.2113463989
3527,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.128,0.036,-2.86412245584,-0.137332942,320.970002597,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271
3528,QChem B3LYP/def2-SVP DFT,-0.179,-0.111,0.068,2.09661849631,0.2708378255,119.140023584,QChem BP86/def2-SVP DFT,-0.164,-0.127,0.037,-2.77578628073,-0.137332942,311.070543761,QChem M06-2X/def2-SVP DFT,-0.218,-0.093,0.125,0.341124671325,1.332081821,3.94121217694,QChem PBE0/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649
3529,QChem B3LYP/def2-SVP DFT,-0.18,-0.11,0.07,2.12137439301,0.29804921,109.541058789,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.092,0.127,0.290934038279,1.3592932055,3.29404081726,QChem PBE0/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282
3530,QChem B3LYP/def2-SVP DFT,-0.179,-0.111,0.068,2.09661849631,0.2708378255,119.140023584,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.093,0.125,0.341124671325,1.332081821,3.94121217694,QChem PBE0/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649
3531,QChem B3LYP/def2-SVP DFT,-0.178,-0.111,0.067,1.96464003977,0.243626441,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.127,0.037,-2.77578628073,-0.137332942,311.070543761,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.187,-0.112,0.075,2.83180124584,0.4885289015,89.2113463989
3532,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.128,0.036,-2.86412245584,-0.137332942,320.970002597,QChem M06-2X/def2-SVP DFT,-0.217,-0.094,0.123,0.397639226495,1.3048704365,4.68996299216,QChem PBE0/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271
3533,QChem B3LYP/def2-SVP DFT,-0.179,-0.111,0.068,2.09661849631,0.2708378255,119.140023584,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.218,-0.093,0.125,0.341124671325,1.332081821,3.94121217694,QChem PBE0/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649
3534,QChem B3LYP/def2-SVP DFT,-0.18,-0.111,0.069,2.21196345333,0.29804921,114.218791119,QChem BP86/def2-SVP DFT,-0.165,-0.127,0.038,-2.16063885656,-0.1101215575,301.965567514,QChem M06-2X/def2-SVP DFT,-0.219,-0.093,0.126,0.318146807933,1.3592932055,3.60215180532,QChem PBE0/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914
3535,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
3536,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
3537,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
3538,QChem B3LYP/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.102,0.1,1.44363625422,0.896699669,24.7775498045
3539,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.177,-0.123,0.054,2.75179681329,0.2164150565,195.693534923,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.101,0.101,1.35979039904,0.896699669,23.3384789536
3540,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3541,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3542,QChem B3LYP/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3543,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.078,0.156,5.70060921636e-09,1.767463973,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3544,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3545,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3546,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.233,-0.079,0.154,6.89961307219e-07,1.7402525885,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3547,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3548,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3549,QChem B3LYP/def2-SVP DFT,-0.192,-0.104,0.088,2.00027549547,0.624585824,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3550,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.078,0.156,5.70060921636e-09,1.767463973,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3551,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.128,0.049,3.22266949346,0.2164150565,229.179560794,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3552,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.178,-0.128,0.05,3.53489309598,0.243626441,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.079,0.155,5.37418806938e-08,1.767463973,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3553,QChem B3LYP/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285,QChem BP86/def2-SVP DFT,-0.177,-0.127,0.05,3.14007004309,0.2164150565,223.305515752,QChem M06-2X/def2-SVP DFT,-0.234,-0.078,0.156,5.70060921636e-09,1.767463973,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.202,-0.103,0.099,1.55262912459,0.896699669,26.6482262065
3554,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.083,0.15,0.000334899246208,1.7402525885,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.199,-0.106,0.093,2.00683904795,0.8150655155,37.8937522075
3555,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3556,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.233,-0.084,0.149,0.000888024304001,1.7402525885,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3557,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3558,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.106,0.093,2.00683904795,0.8150655155,37.8937522075
3559,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3560,QChem B3LYP/def2-SVP DFT,-0.189,-0.107,0.082,2.317200873,0.5429516705,65.6825638976,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
3561,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.106,0.093,2.00683904795,0.8150655155,37.8937522075
3562,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
3563,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3564,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.084,0.148,0.00188500229212,1.713041204,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.108,0.09,2.29360215064,0.787854131,44.8043166441
3565,QChem B3LYP/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.128,0.042,0.468746581757,0.025935365,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.106,0.092,2.06464788439,0.787854131,40.3318149771
3566,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.17,-0.128,0.042,0.468746581757,0.025935365,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.106,0.093,2.00683904795,0.8150655155,37.8937522075
3567,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.084,0.148,0.00188500229212,1.713041204,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3568,QChem B3LYP/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.128,0.043,0.931006423242,0.0531467495,269.602277502,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.198,-0.107,0.091,2.1686460182,0.787854131,42.3633640477
3569,QChem B3LYP/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.232,-0.084,0.148,0.00188500229212,1.713041204,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.107,0.092,2.13595794704,0.8150655155,40.3318149771
3570,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.084,0.119,0.380982189102,0.9239110535,6.34632190602
3571,QChem B3LYP/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.083,0.12,0.357725929292,0.9239110535,5.95892397691
3572,QChem B3LYP/def2-SVP DFT,-0.192,-0.086,0.106,0.669812248714,0.624585824,16.5047347589,QChem BP86/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem M06-2X/def2-SVP DFT,-0.233,-0.061,0.172,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
3573,QChem B3LYP/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597,QChem BP86/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.084,0.118,0.393581059646,0.896699669,6.75514644285
3574,QChem B3LYP/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.083,0.12,0.357725929292,0.9239110535,5.95892397691
3575,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.084,0.118,0.393581059646,0.896699669,6.75514644285
3576,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.061,0.174,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
3577,QChem B3LYP/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597,QChem BP86/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.061,0.173,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
3578,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.084,0.118,0.393581059646,0.896699669,6.75514644285
3579,QChem B3LYP/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.234,-0.059,0.175,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.083,0.119,0.369761354807,0.896699669,6.34632190602
3580,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.084,0.118,0.393581059646,0.896699669,6.75514644285
3581,QChem B3LYP/def2-SVP DFT,-0.192,-0.085,0.107,0.628873782223,0.624585824,15.4959766597,QChem BP86/def2-SVP DFT,-0.174,-0.107,0.067,1.0868933501,0.134780903,124.10982325,QChem M06-2X/def2-SVP DFT,-0.234,-0.06,0.174,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.084,0.118,0.393581059646,0.896699669,6.75514644285
3582,QChem B3LYP/def2-SVP DFT,-0.179,-0.086,0.093,0.666851821773,0.2708378255,37.8937522075,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.064,0.156,4.47189926642e-09,1.38650459,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.188,-0.085,0.103,0.677047530313,0.515740286,20.2039222554
3583,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3584,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045
3585,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.086,0.102,0.721209165704,0.515740286,21.5217591991
3586,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045
3587,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3588,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.086,0.102,0.721209165704,0.515740286,21.5217591991
3589,QChem B3LYP/def2-SVP DFT,-0.179,-0.085,0.094,0.63408633892,0.2708378255,36.0318586839,QChem BP86/def2-SVP DFT,-0.162,-0.106,0.056,-2.2866728366,-0.191755711,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.062,0.158,1.10811597593e-12,1.38650459,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.188,-0.084,0.104,0.635067940526,0.515740286,18.951200208
3590,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3591,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
3592,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.22,-0.065,0.155,4.21583497007e-08,1.38650459,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
3593,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3594,QChem B3LYP/def2-SVP DFT,-0.179,-0.088,0.091,0.745507764365,0.2708378255,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
3595,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3596,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536
3597,QChem B3LYP/def2-SVP DFT,-0.178,-0.087,0.091,0.670605751005,0.243626441,42.3633640477,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536
3598,QChem B3LYP/def2-SVP DFT,-0.179,-0.087,0.092,0.709756694074,0.2708378255,40.3318149771,QChem BP86/def2-SVP DFT,-0.162,-0.107,0.055,-2.35847849661,-0.191755711,189.291538417,QChem M06-2X/def2-SVP DFT,-0.219,-0.064,0.155,4.13309546298e-08,1.3592932055,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.086,0.102,0.721209165704,0.515740286,21.5217591991
3599,QChem B3LYP/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879,QChem BP86/def2-SVP DFT,-0.175,-0.125,0.05,2.3504239373,0.1619922875,223.305515752,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.204,-0.106,0.098,1.7415721197,0.951122438,28.1807549529
3600,QChem B3LYP/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.236,-0.082,0.154,7.22326957835e-07,1.821886742,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.203,-0.106,0.097,1.80527495647,0.9239110535,30.0718939897
3601,QChem B3LYP/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.126,0.048,2.03330258228,0.134780903,232.178091878,QChem M06-2X/def2-SVP DFT,-0.236,-0.083,0.153,5.54895926709e-06,1.821886742,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.203,-0.106,0.097,1.80527495647,0.9239110535,30.0718939897
3602,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3603,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3604,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3605,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3606,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3607,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3608,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3609,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3610,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3611,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3612,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3613,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
3614,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3615,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.23,-0.075,0.155,5.04323004101e-08,1.658618435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3616,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
3617,QChem B3LYP/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.22,-0.077,0.143,0.0196078673212,1.38650459,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.099,0.091,1.56942991132,0.570163055,42.3633640477
3618,QChem B3LYP/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.078,0.143,0.0199926891392,1.4137159745,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.099,0.091,1.56942991132,0.570163055,42.3633640477
3619,QChem B3LYP/def2-SVP DFT,-0.182,-0.1,0.082,1.50427454564,0.352471979,65.6825638976,QChem BP86/def2-SVP DFT,-0.165,-0.119,0.046,-1.74513192032,-0.1101215575,243.895341003,QChem M06-2X/def2-SVP DFT,-0.22,-0.077,0.143,0.0196078673212,1.38650459,0.217648979454,QChem PBE0/def2-SVP DFT,-0.19,-0.099,0.091,1.56942991132,0.570163055,42.3633640477
3620,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.135,0.047,5.41919003728,0.352471979,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.094,0.143,0.0261498382262,1.8490981265,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.116,0.091,2.84276413843,1.0327565915,42.3633640477
3621,QChem B3LYP/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941,QChem BP86/def2-SVP DFT,-0.182,-0.132,0.05,5.11418530755,0.352471979,223.305515752,QChem M06-2X/def2-SVP DFT,-0.237,-0.09,0.147,0.0036860099436,1.8490981265,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.207,-0.112,0.095,2.28190389691,1.0327565915,34.0053274909
3622,QChem B3LYP/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941,QChem BP86/def2-SVP DFT,-0.182,-0.132,0.05,5.11418530755,0.352471979,223.305515752,QChem M06-2X/def2-SVP DFT,-0.237,-0.091,0.146,0.00761725943299,1.8490981265,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.207,-0.112,0.095,2.28190389691,1.0327565915,34.0053274909
3623,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.236,-0.092,0.144,0.0169546710267,1.821886742,0.14322392765,QChem PBE0/def2-SVP DFT,-0.206,-0.114,0.092,2.63512838557,1.005545207,40.3318149771
3624,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.237,-0.092,0.145,0.012054880748,1.8490981265,0.100334559226,QChem PBE0/def2-SVP DFT,-0.206,-0.114,0.092,2.63512838557,1.005545207,40.3318149771
3625,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.135,0.047,5.41919003728,0.352471979,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.094,0.143,0.0261498382262,1.8490981265,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.115,0.092,2.70643844822,1.0327565915,40.3318149771
3626,QChem B3LYP/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034,QChem BP86/def2-SVP DFT,-0.182,-0.134,0.048,5.31738673008,0.352471979,232.178091878,QChem M06-2X/def2-SVP DFT,-0.237,-0.092,0.145,0.012054880748,1.8490981265,0.100334559226,QChem PBE0/def2-SVP DFT,-0.207,-0.114,0.093,2.54283393842,1.0327565915,37.8937522075
3627,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.135,0.047,5.41919003728,0.352471979,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.094,0.143,0.0261498382262,1.8490981265,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.115,0.092,2.70643844822,1.0327565915,40.3318149771
3628,QChem B3LYP/def2-SVP DFT,-0.198,-0.117,0.081,3.5205828645,0.787854131,68.7727422076,QChem BP86/def2-SVP DFT,-0.182,-0.135,0.047,5.41919003728,0.352471979,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.094,0.143,0.0261498382262,1.8490981265,0.217648979454,QChem PBE0/def2-SVP DFT,-0.206,-0.116,0.09,2.9273447439,1.005545207,44.8043166441
3629,QChem B3LYP/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.237,-0.091,0.146,0.00761725943299,1.8490981265,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.207,-0.113,0.094,2.41789286593,1.0327565915,36.0318586839
3630,QChem B3LYP/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976,QChem BP86/def2-SVP DFT,-0.182,-0.135,0.047,5.41919003728,0.352471979,236.623226078,QChem M06-2X/def2-SVP DFT,-0.237,-0.094,0.143,0.0261498382262,1.8490981265,0.217648979454,QChem PBE0/def2-SVP DFT,-0.207,-0.116,0.091,2.84276413843,1.0327565915,42.3633640477
3631,QChem B3LYP/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941,QChem BP86/def2-SVP DFT,-0.182,-0.132,0.05,5.11418530755,0.352471979,223.305515752,QChem M06-2X/def2-SVP DFT,-0.238,-0.091,0.147,0.0037402533785,1.876309511,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.207,-0.113,0.094,2.41789286593,1.0327565915,36.0318586839
3632,QChem B3LYP/def2-SVP DFT,-0.199,-0.115,0.084,3.1721697089,0.8150655155,59.8978842035,QChem BP86/def2-SVP DFT,-0.182,-0.133,0.049,5.24871380205,0.352471979,229.179560794,QChem M06-2X/def2-SVP DFT,-0.237,-0.092,0.145,0.012054880748,1.8490981265,0.100334559226,QChem PBE0/def2-SVP DFT,-0.207,-0.114,0.093,2.54283393842,1.0327565915,37.8937522075
3633,QChem B3LYP/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941,QChem BP86/def2-SVP DFT,-0.183,-0.133,0.05,5.50900836044,0.3796833635,223.305515752,QChem M06-2X/def2-SVP DFT,-0.238,-0.091,0.147,0.0037402533785,1.876309511,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.207,-0.113,0.094,2.41789286593,1.0327565915,36.0318586839
3634,QChem B3LYP/def2-SVP DFT,-0.199,-0.117,0.082,3.4785241978,0.8150655155,65.6825638976,QChem BP86/def2-SVP DFT,-0.183,-0.135,0.048,5.72789724856,0.3796833635,232.178091878,QChem M06-2X/def2-SVP DFT,-0.238,-0.094,0.144,0.0174611350804,1.876309511,0.14322392765,QChem PBE0/def2-SVP DFT,-0.207,-0.116,0.091,2.84276413843,1.0327565915,42.3633640477
3635,QChem B3LYP/def2-SVP DFT,-0.198,-0.118,0.08,3.68036857522,0.787854131,71.8940723722,QChem BP86/def2-SVP DFT,-0.182,-0.136,0.046,5.58573739361,0.352471979,243.895341003,QChem M06-2X/def2-SVP DFT,-0.236,-0.095,0.141,0.0458351856597,1.821886742,0.387190957843,QChem PBE0/def2-SVP DFT,-0.206,-0.117,0.089,3.06379126081,1.005545207,46.8926914285
3636,QChem B3LYP/def2-SVP DFT,-0.188,-0.098,0.09,1.50142390907,0.515740286,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.119,0.053,1.05794840274,0.080358134,202.619962665,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.097,0.1,1.22459222784,0.7606427465,24.7775498045
3637,QChem B3LYP/def2-SVP DFT,-0.188,-0.098,0.09,1.50142390907,0.515740286,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.097,0.1,1.22459222784,0.7606427465,24.7775498045
3638,QChem B3LYP/def2-SVP DFT,-0.188,-0.098,0.09,1.50142390907,0.515740286,44.8043166441,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.072,0.157,1.27312152513e-10,1.6314070505,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.097,0.1,1.22459222784,0.7606427465,24.7775498045
3639,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3640,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3641,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3642,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3643,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3644,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.103,0.125,0.410808638537,1.604195666,3.94121217694,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3645,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3646,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.102,0.126,0.375466991502,1.604195666,3.60215180532,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3647,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3648,QChem B3LYP/def2-SVP DFT,-0.188,-0.124,0.064,4.6449891331,0.515740286,138.612128574,QChem BP86/def2-SVP DFT,-0.176,-0.143,0.033,4.16017545034,0.189203672,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.102,0.124,0.431168493035,1.549772897,4.28180163462,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3649,QChem B3LYP/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961,QChem BP86/def2-SVP DFT,-0.177,-0.143,0.034,4.75117182058,0.2164150565,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.102,0.125,0.403840241816,1.5769842815,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3650,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.102,0.126,0.375466991502,1.604195666,3.60215180532,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3651,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.103,0.125,0.410808638537,1.604195666,3.94121217694,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3652,QChem B3LYP/def2-SVP DFT,-0.188,-0.124,0.064,4.6449891331,0.515740286,138.612128574,QChem BP86/def2-SVP DFT,-0.176,-0.143,0.033,4.16017545034,0.189203672,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.101,0.125,0.396871845095,1.549772897,3.94121217694,QChem PBE0/def2-SVP DFT,-0.198,-0.124,0.074,4.75895843391,0.787854131,92.9637603056
3653,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.102,0.126,0.375466991502,1.604195666,3.60215180532,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3654,QChem B3LYP/def2-SVP DFT,-0.19,-0.125,0.065,4.9385236687,0.570163055,133.304758961,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.102,0.126,0.375466991502,1.604195666,3.60215180532,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3655,QChem B3LYP/def2-SVP DFT,-0.19,-0.124,0.066,4.76549742435,0.570163055,128.634289942,QChem BP86/def2-SVP DFT,-0.178,-0.144,0.034,5.34857001147,0.243626441,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.102,0.126,0.375466991502,1.604195666,3.60215180532,QChem PBE0/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056
3656,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
3657,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3658,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3659,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3660,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3661,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.083,0.134,0.135044575334,1.3048704365,1.59278566702,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
3662,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3663,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3664,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3665,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3666,QChem B3LYP/def2-SVP DFT,-0.179,-0.105,0.074,1.63597029344,0.2708378255,92.9637603056,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3667,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3668,QChem B3LYP/def2-SVP DFT,-0.178,-0.105,0.073,1.53843371661,0.243626441,97.1856079409,QChem BP86/def2-SVP DFT,-0.163,-0.122,0.041,-3.05757087766,-0.1645443265,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.085,0.132,0.170976622708,1.3048704365,2.01658684455,QChem PBE0/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976
3669,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.163,-0.12,0.043,-2.88243074733,-0.1645443265,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
3670,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3671,QChem B3LYP/def2-SVP DFT,-0.179,-0.104,0.075,1.5699355541,0.2708378255,89.2113463989,QChem BP86/def2-SVP DFT,-0.163,-0.121,0.042,-2.97391575536,-0.1645443265,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.084,0.133,0.153620185479,1.3048704365,1.81187603421,QChem PBE0/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034
3672,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
3673,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3674,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3675,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3676,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.081,0.144,0.0141691187313,1.5225615125,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441
3677,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909
3678,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
3679,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.081,0.143,0.021147154593,1.495350128,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
3680,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3681,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
3682,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
3683,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.23,-0.082,0.148,0.00182511637457,1.658618435,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.198,-0.105,0.093,1.93983968664,0.787854131,37.8937522075
3684,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.173,-0.125,0.048,1.6227920638,0.1075695185,232.178091878,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3685,QChem B3LYP/def2-SVP DFT,-0.189,-0.106,0.083,2.20647727543,0.5429516705,62.5440316034,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.23,-0.083,0.147,0.00330630589931,1.658618435,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3686,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3687,QChem B3LYP/def2-SVP DFT,-0.19,-0.106,0.084,2.21902894652,0.570163055,59.8978842035,QChem BP86/def2-SVP DFT,-0.172,-0.125,0.047,1.2354911174,0.080358134,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
3688,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.081,0.144,0.0141691187313,1.5225615125,0.14322392765,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
3689,QChem B3LYP/def2-SVP DFT,-0.2,-0.124,0.076,4.67790589252,0.8422769,85.4759975271,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3690,QChem B3LYP/def2-SVP DFT,-0.2,-0.125,0.075,4.88233299491,0.8422769,89.2113463989,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3691,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.1,0.138,0.101145606074,1.876309511,0.829640850935,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3692,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3693,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.1,0.138,0.101145606074,1.876309511,0.829640850935,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3694,QChem B3LYP/def2-SVP DFT,-0.2,-0.124,0.076,4.67790589252,0.8422769,85.4759975271,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3695,QChem B3LYP/def2-SVP DFT,-0.2,-0.124,0.076,4.67790589252,0.8422769,85.4759975271,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3696,QChem B3LYP/def2-SVP DFT,-0.2,-0.124,0.076,4.67790589252,0.8422769,85.4759975271,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3697,QChem B3LYP/def2-SVP DFT,-0.2,-0.124,0.076,4.67790589252,0.8422769,85.4759975271,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3698,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.1,0.138,0.101145606074,1.876309511,0.829640850935,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3699,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3700,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.1,0.138,0.101145606074,1.876309511,0.829640850935,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3701,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.238,-0.1,0.138,0.101145606074,1.876309511,0.829640850935,QChem PBE0/def2-SVP DFT,-0.208,-0.124,0.084,4.12531047128,1.059967976,59.8978842035
3702,QChem B3LYP/def2-SVP DFT,-0.199,-0.125,0.074,4.92332623077,0.8150655155,92.9637603056,QChem BP86/def2-SVP DFT,-0.185,-0.145,0.04,8.1447713372,0.4341061325,288.755697568,QChem M06-2X/def2-SVP DFT,-0.239,-0.1,0.139,0.0799379896623,1.9035208955,0.646313400786,QChem PBE0/def2-SVP DFT,-0.209,-0.124,0.085,4.04963522662,1.0871793605,57.3274063941
3703,QChem B3LYP/def2-SVP DFT,-0.192,-0.099,0.093,1.53784351879,0.624585824,37.8937522075,QChem BP86/def2-SVP DFT,-0.175,-0.12,0.055,1.99240650874,0.1619922875,189.291538417,QChem M06-2X/def2-SVP DFT,-0.233,-0.073,0.16,6.14285609855e-17,1.7402525885,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.201,-0.098,0.103,1.14143671076,0.8694882845,20.2039222554
3704,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3705,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319
3706,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319
3707,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3708,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3709,QChem B3LYP/def2-SVP DFT,-0.188,-0.087,0.101,0.782088712134,0.515740286,23.3384789536,QChem BP86/def2-SVP DFT,-0.171,-0.11,0.061,0.532474906718,0.0531467495,154.194905621,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.086,0.111,0.567613555994,0.7606427465,11.4846990155
3710,QChem B3LYP/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045,QChem BP86/def2-SVP DFT,-0.171,-0.109,0.062,0.512757487724,0.0531467495,148.485104985,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.086,0.11,0.597133460678,0.733431362,12.5302437172
3711,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.064,0.165,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3712,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3713,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319
3714,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319
3715,QChem B3LYP/def2-SVP DFT,-0.186,-0.089,0.097,0.901390839807,0.461317517,30.0718939897,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.227,-0.065,0.162,6.4448775908300015e-22,1.5769842815,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.195,-0.088,0.107,0.711068377261,0.7062199775,15.4959766597
3716,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.17,-0.111,0.059,0.277426585337,0.025935365,164.627847281,QChem M06-2X/def2-SVP DFT,-0.228,-0.065,0.163,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3717,QChem B3LYP/def2-SVP DFT,-0.187,-0.087,0.1,0.786504175058,0.4885289015,24.7775498045,QChem BP86/def2-SVP DFT,-0.17,-0.109,0.061,0.259845262203,0.025935365,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.063,0.166,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.086,0.11,0.597133460678,0.733431362,12.5302437172
3718,QChem B3LYP/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065,QChem BP86/def2-SVP DFT,-0.17,-0.11,0.06,0.270163467543,0.025935365,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.087,0.109,0.648150561086,0.733431362,13.6007861402
3719,QChem B3LYP/def2-SVP DFT,-0.187,-0.089,0.098,0.894530799114,0.4885289015,28.1807549529,QChem BP86/def2-SVP DFT,-0.171,-0.111,0.06,0.553618972919,0.0531467495,160.317836957,QChem M06-2X/def2-SVP DFT,-0.229,-0.065,0.164,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.088,0.108,0.686403782613,0.733431362,14.4034914319
3720,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.178,-0.119,0.059,2.60603433283,0.243626441,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.075,0.161,3.69285634221e-19,1.821886742,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3721,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3722,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3723,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.178,-0.119,0.059,2.60603433283,0.243626441,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3724,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.17,-0.116,0.054,0.32977767773,0.025935365,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.074,0.156,5.34954923067e-09,1.658618435,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.198,-0.096,0.102,1.10173208481,0.787854131,21.5217591991
3725,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3726,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3727,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.178,-0.119,0.059,2.60603433283,0.243626441,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3728,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.075,0.161,3.69285634221e-19,1.821886742,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3729,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.075,0.161,3.69285634221e-19,1.821886742,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3730,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3731,QChem B3LYP/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897,QChem BP86/def2-SVP DFT,-0.177,-0.118,0.059,2.31495836439,0.2164150565,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.074,0.162,7.44575400928e-22,1.821886742,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.204,-0.097,0.107,0.957652162375,0.951122438,15.4959766597
3732,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.178,-0.119,0.059,2.60603433283,0.243626441,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.075,0.161,3.69285634221e-19,1.821886742,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.205,-0.098,0.107,0.985050360721,0.9783338225,15.4959766597
3733,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.076,0.16,6.43101361143e-17,1.821886742,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3734,QChem B3LYP/def2-SVP DFT,-0.195,-0.099,0.096,1.46887642178,0.7062199775,32.0105287702,QChem BP86/def2-SVP DFT,-0.177,-0.119,0.058,2.40222619724,0.2164150565,170.833883502,QChem M06-2X/def2-SVP DFT,-0.236,-0.075,0.161,3.69285634221e-19,1.821886742,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3735,QChem B3LYP/def2-SVP DFT,-0.189,-0.099,0.09,1.58064173323,0.5429516705,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045
3736,QChem B3LYP/def2-SVP DFT,-0.189,-0.099,0.09,1.58064173323,0.5429516705,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045
3737,QChem B3LYP/def2-SVP DFT,-0.189,-0.099,0.09,1.58064173323,0.5429516705,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.126,0.049,2.41225177003,0.1619922875,229.179560794,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045
3738,QChem B3LYP/def2-SVP DFT,-0.189,-0.099,0.09,1.58064173323,0.5429516705,44.8043166441,QChem BP86/def2-SVP DFT,-0.175,-0.127,0.048,2.44381310075,0.1619922875,232.178091878,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.098,0.1,1.26840103311,0.787854131,24.7775498045
3739,QChem B3LYP/def2-SVP DFT,-0.194,-0.099,0.095,1.5002880322,0.679008593,34.0053274909,QChem BP86/def2-SVP DFT,-0.178,-0.121,0.057,2.80597872662,0.243626441,177.258692052,QChem M06-2X/def2-SVP DFT,-0.236,-0.073,0.163,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.098,0.106,1.0199934653,0.951122438,16.5047347589
3740,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3741,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3742,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
3743,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3744,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3745,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3746,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3747,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3748,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3749,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3750,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3751,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3752,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3753,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879
3754,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3755,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3756,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3757,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031
3758,QChem B3LYP/def2-SVP DFT,-0.216,-0.096,0.12,0.494692394861,1.277659052,5.95892397691,QChem BP86/def2-SVP DFT,-0.195,-0.119,0.076,3.92226190005,0.7062199775,85.4759975271,QChem M06-2X/def2-SVP DFT,-0.262,-0.066,0.196,0.0,2.529382739,0.0,QChem PBE0/def2-SVP DFT,-0.226,-0.094,0.132,0.203066088771,1.549772897,2.01658684455
3759,QChem B3LYP/def2-SVP DFT,-0.179,-0.076,0.103,0.355547328467,0.2708378255,20.2039222554,QChem BP86/def2-SVP DFT,-0.163,-0.098,0.065,-1.42521695126,-0.1645443265,133.304758961,QChem M06-2X/def2-SVP DFT,-0.22,-0.051,0.169,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.075,0.113,0.327709616509,0.515740286,9.7792537715
3760,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.076,0.113,0.345000164913,0.5429516705,9.7792537715
3761,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.221,-0.052,0.169,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.075,0.114,0.310241344765,0.5429516705,8.79399243658
3762,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.099,0.064,-1.48196026033,-0.1645443265,138.612128574,QChem M06-2X/def2-SVP DFT,-0.22,-0.053,0.167,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3763,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.099,0.064,-1.48196026033,-0.1645443265,138.612128574,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3764,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.164,-0.099,0.065,-1.18952285423,-0.137332942,133.304758961,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3765,QChem B3LYP/def2-SVP DFT,-0.179,-0.076,0.103,0.355547328467,0.2708378255,20.2039222554,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.075,0.114,0.310241344765,0.5429516705,8.79399243658
3766,QChem B3LYP/def2-SVP DFT,-0.18,-0.076,0.104,0.367009332232,0.29804921,18.951200208,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.221,-0.051,0.17,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.075,0.114,0.310241344765,0.5429516705,8.79399243658
3767,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.099,0.064,-1.48196026033,-0.1645443265,138.612128574,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3768,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.075,0.113,0.327709616509,0.515740286,9.7792537715
3769,QChem B3LYP/def2-SVP DFT,-0.179,-0.076,0.103,0.355547328467,0.2708378255,20.2039222554,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.221,-0.051,0.17,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.075,0.114,0.310241344765,0.5429516705,8.79399243658
3770,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.098,0.065,-1.42521695126,-0.1645443265,133.304758961,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3771,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.098,0.065,-1.42521695126,-0.1645443265,133.304758961,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3772,QChem B3LYP/def2-SVP DFT,-0.18,-0.076,0.104,0.367009332232,0.29804921,18.951200208,QChem BP86/def2-SVP DFT,-0.164,-0.098,0.066,-1.14784670041,-0.137332942,128.634289942,QChem M06-2X/def2-SVP DFT,-0.221,-0.051,0.17,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.189,-0.075,0.114,0.310241344765,0.5429516705,8.79399243658
3773,QChem B3LYP/def2-SVP DFT,-0.179,-0.077,0.102,0.378738538509,0.2708378255,21.5217591991,QChem BP86/def2-SVP DFT,-0.163,-0.098,0.065,-1.42521695126,-0.1645443265,133.304758961,QChem M06-2X/def2-SVP DFT,-0.22,-0.052,0.168,0.0,1.38650459,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.076,0.112,0.352037722411,0.515740286,10.5052340583
3774,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.195,-0.093,0.102,0.987575209077,0.7062199775,21.5217591991
3775,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
3776,QChem B3LYP/def2-SVP DFT,-0.186,-0.092,0.094,1.08003797067,0.461317517,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.068,0.159,1.84627925903e-14,1.5769842815,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208
3777,QChem B3LYP/def2-SVP DFT,-0.186,-0.092,0.094,1.08003797067,0.461317517,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.068,0.159,1.84627925903e-14,1.5769842815,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208
3778,QChem B3LYP/def2-SVP DFT,-0.186,-0.092,0.094,1.08003797067,0.461317517,36.0318586839,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.068,0.159,1.84627925903e-14,1.5769842815,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208
3779,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.195,-0.093,0.102,0.987575209077,0.7062199775,21.5217591991
3780,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.164,-0.111,0.053,-1.80804555059,-0.137332942,202.619962665,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
3781,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.195,-0.093,0.102,0.987575209077,0.7062199775,21.5217591991
3782,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
3783,QChem B3LYP/def2-SVP DFT,-0.187,-0.093,0.094,1.14374534664,0.4885289015,36.0318586839,QChem BP86/def2-SVP DFT,-0.17,-0.112,0.058,0.287884836876,0.025935365,170.833883502,QChem M06-2X/def2-SVP DFT,-0.228,-0.069,0.159,1.87813741729e-14,1.604195666,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.196,-0.092,0.104,0.90312654882,0.733431362,18.951200208
3784,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.113,0.055,-0.350377724907,-0.028487404,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
3785,QChem B3LYP/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441,QChem BP86/def2-SVP DFT,-0.163,-0.111,0.052,-2.24532243855,-0.1645443265,210.011652048,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065
3786,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.195,-0.092,0.103,0.927103242859,0.7062199775,20.2039222554
3787,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.09,0.074,-0.82954665955,-0.137332942,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.226,-0.038,0.188,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.063,0.13,0.104312183929,0.6517972085,2.46303242457
3788,QChem B3LYP/def2-SVP DFT,-0.182,-0.066,0.116,0.176570364158,0.352471979,7.7097590063,QChem BP86/def2-SVP DFT,-0.163,-0.09,0.073,-1.03905199586,-0.1645443265,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.225,-0.039,0.186,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.065,0.127,0.133682177835,0.624585824,3.29404081726
3789,QChem B3LYP/def2-SVP DFT,-0.184,-0.065,0.119,0.167786337483,0.406894748,6.34632190602,QChem BP86/def2-SVP DFT,-0.164,-0.089,0.075,-0.796062617904,-0.137332942,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.226,-0.037,0.189,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.063,0.13,0.104312183929,0.6517972085,2.46303242457
3790,QChem B3LYP/def2-SVP DFT,-0.184,-0.065,0.119,0.167786337483,0.406894748,6.34632190602,QChem BP86/def2-SVP DFT,-0.164,-0.089,0.075,-0.796062617904,-0.137332942,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.226,-0.037,0.189,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.063,0.13,0.104312183929,0.6517972085,2.46303242457
3791,QChem B3LYP/def2-SVP DFT,-0.183,-0.067,0.116,0.190201870651,0.3796833635,7.7097590063,QChem BP86/def2-SVP DFT,-0.163,-0.091,0.072,-1.07859630629,-0.1645443265,100.884304316,QChem M06-2X/def2-SVP DFT,-0.226,-0.039,0.187,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.065,0.127,0.133682177835,0.624585824,3.29404081726
3792,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.089,0.075,-0.796062617904,-0.137332942,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.226,-0.038,0.188,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.064,0.128,0.12311424605,0.624585824,3.0336381277
3793,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.089,0.075,-0.796062617904,-0.137332942,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.226,-0.038,0.188,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.064,0.128,0.12311424605,0.624585824,3.0336381277
3794,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.089,0.075,-0.796062617904,-0.137332942,89.2113463989,QChem M06-2X/def2-SVP DFT,-0.226,-0.037,0.189,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.063,0.13,0.104312183929,0.6517972085,2.46303242457
3795,QChem B3LYP/def2-SVP DFT,-0.183,-0.066,0.117,0.176560144112,0.3796833635,7.15679691564,QChem BP86/def2-SVP DFT,-0.163,-0.09,0.073,-1.03905199586,-0.1645443265,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.226,-0.039,0.187,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.064,0.128,0.12311424605,0.624585824,3.0336381277
3796,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.09,0.074,-0.82954665955,-0.137332942,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.226,-0.038,0.188,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.064,0.129,0.116737116137,0.6517972085,2.75641148873
3797,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.164,-0.09,0.074,-0.82954665955,-0.137332942,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.227,-0.038,0.189,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.193,-0.063,0.13,0.104312183929,0.6517972085,2.46303242457
3798,QChem B3LYP/def2-SVP DFT,-0.183,-0.066,0.117,0.176560144112,0.3796833635,7.15679691564,QChem BP86/def2-SVP DFT,-0.163,-0.09,0.073,-1.03905199586,-0.1645443265,97.1856079409,QChem M06-2X/def2-SVP DFT,-0.226,-0.039,0.187,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.065,0.127,0.133682177835,0.624585824,3.29404081726
3799,QChem B3LYP/def2-SVP DFT,-0.183,-0.065,0.118,0.166651316714,0.3796833635,6.75514644285,QChem BP86/def2-SVP DFT,-0.163,-0.089,0.074,-0.993914456417,-0.1645443265,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.225,-0.038,0.187,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.064,0.128,0.12311424605,0.624585824,3.0336381277
3800,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3801,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.099,0.127,0.331703039134,1.549772897,3.29404081726,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3802,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3803,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3804,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3805,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3806,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3807,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.099,0.127,0.331703039134,1.549772897,3.29404081726,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3808,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3809,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3810,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3811,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3812,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3813,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3814,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3815,QChem B3LYP/def2-SVP DFT,-0.189,-0.119,0.07,3.86447516651,0.5429516705,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.137,0.037,2.72420422954,0.134780903,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.098,0.128,0.305481031479,1.549772897,3.0336381277,QChem PBE0/def2-SVP DFT,-0.197,-0.118,0.079,3.70799428985,0.7606427465,75.0249847282
3816,QChem B3LYP/def2-SVP DFT,-0.189,-0.12,0.069,4.02949986706,0.5429516705,114.218791119,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.226,-0.1,0.126,0.362729172931,1.549772897,3.60215180532,QChem PBE0/def2-SVP DFT,-0.197,-0.12,0.077,4.04436020999,0.7606427465,81.8307794649
3817,QChem B3LYP/def2-SVP DFT,-0.193,-0.083,0.11,0.530669866245,0.6517972085,12.5302437172,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.235,-0.057,0.178,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.082,0.121,0.330319308639,0.9239110535,5.50239020185
3818,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3819,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3820,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.176,-0.107,0.069,1.40416949168,0.189203672,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.084,0.119,0.380982189102,0.9239110535,6.34632190602
3821,QChem B3LYP/def2-SVP DFT,-0.193,-0.082,0.111,0.486389876201,0.6517972085,11.4846990155,QChem BP86/def2-SVP DFT,-0.176,-0.104,0.072,1.24023955184,0.189203672,100.884304316,QChem M06-2X/def2-SVP DFT,-0.236,-0.056,0.18,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.081,0.122,0.304784010224,0.9239110535,5.07702852263
3822,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3823,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.235,-0.057,0.178,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3824,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.058,0.177,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.083,0.119,0.369761354807,0.896699669,6.34632190602
3825,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem M06-2X/def2-SVP DFT,-0.234,-0.057,0.177,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.082,0.119,0.358540520511,0.8694882845,6.34632190602
3826,QChem B3LYP/def2-SVP DFT,-0.193,-0.085,0.108,0.610004006634,0.6517972085,14.4034914319,QChem BP86/def2-SVP DFT,-0.176,-0.106,0.07,1.34666293813,0.189203672,109.541058789,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.084,0.119,0.380982189102,0.9239110535,6.34632190602
3827,QChem B3LYP/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.083,0.12,0.357725929292,0.9239110535,5.95892397691
3828,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.083,0.119,0.369761354807,0.896699669,6.34632190602
3829,QChem B3LYP/def2-SVP DFT,-0.192,-0.083,0.109,0.551961196707,0.624585824,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.235,-0.057,0.178,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3830,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.083,0.119,0.369761354807,0.896699669,6.34632190602
3831,QChem B3LYP/def2-SVP DFT,-0.193,-0.084,0.109,0.576008537802,0.6517972085,13.6007861402,QChem BP86/def2-SVP DFT,-0.176,-0.106,0.07,1.34666293813,0.189203672,109.541058789,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.083,0.12,0.357725929292,0.9239110535,5.95892397691
3832,QChem B3LYP/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319,QChem BP86/def2-SVP DFT,-0.175,-0.106,0.069,1.20222100126,0.1619922875,114.218791119,QChem M06-2X/def2-SVP DFT,-0.234,-0.058,0.176,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.082,0.12,0.347190047325,0.896699669,5.95892397691
3833,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.16,-0.118,0.042,-4.44934247126,-0.24617848,278.159141026,QChem M06-2X/def2-SVP DFT,-0.216,-0.076,0.14,0.0400815188346,1.277659052,0.482810583092,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3834,QChem B3LYP/def2-SVP DFT,-0.178,-0.1,0.078,1.24591326188,0.243626441,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.078,0.14,0.0417888187886,1.332081821,0.482810583092,QChem PBE0/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031
3835,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.16,-0.117,0.043,-4.31246968629,-0.24617848,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.076,0.141,0.0328280443236,1.3048704365,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.097,0.088,1.39025226943,0.4341061325,49.2884633879
3836,QChem B3LYP/def2-SVP DFT,-0.177,-0.099,0.078,1.10675338792,0.2164150565,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.077,0.141,0.0335126307097,1.332081821,0.387190957843,QChem PBE0/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031
3837,QChem B3LYP/def2-SVP DFT,-0.177,-0.1,0.077,1.15068532156,0.2164150565,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.217,-0.077,0.14,0.0409351688116,1.3048704365,0.482810583092,QChem PBE0/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031
3838,QChem B3LYP/def2-SVP DFT,-0.178,-0.1,0.078,1.24591326188,0.243626441,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.077,0.142,0.0256983157005,1.3592932055,0.29096389461,QChem PBE0/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879
3839,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.16,-0.117,0.043,-4.31246968629,-0.24617848,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.076,0.141,0.0328280443236,1.3048704365,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3840,QChem B3LYP/def2-SVP DFT,-0.178,-0.1,0.078,1.24591326188,0.243626441,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.078,0.14,0.0417888187886,1.332081821,0.482810583092,QChem PBE0/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031
3841,QChem B3LYP/def2-SVP DFT,-0.178,-0.1,0.078,1.24591326188,0.243626441,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.218,-0.077,0.141,0.0335126307097,1.332081821,0.387190957843,QChem PBE0/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879
3842,QChem B3LYP/def2-SVP DFT,-0.177,-0.099,0.078,1.10675338792,0.2164150565,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.077,0.14,0.0409351688116,1.3048704365,0.482810583092,QChem PBE0/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031
3843,QChem B3LYP/def2-SVP DFT,-0.177,-0.099,0.078,1.10675338792,0.2164150565,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.076,0.141,0.0328280443236,1.3048704365,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3844,QChem B3LYP/def2-SVP DFT,-0.178,-0.1,0.078,1.24591326188,0.243626441,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.077,0.141,0.0335126307097,1.332081821,0.387190957843,QChem PBE0/def2-SVP DFT,-0.186,-0.099,0.087,1.55123119677,0.461317517,51.7516465031
3845,QChem B3LYP/def2-SVP DFT,-0.177,-0.098,0.079,1.05498382445,0.2164150565,75.0249847282,QChem BP86/def2-SVP DFT,-0.16,-0.117,0.043,-4.31246968629,-0.24617848,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.076,0.141,0.0328280443236,1.3048704365,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.097,0.088,1.39025226943,0.4341061325,49.2884633879
3846,QChem B3LYP/def2-SVP DFT,-0.176,-0.099,0.077,1.00600157714,0.189203672,81.8307794649,QChem BP86/def2-SVP DFT,-0.16,-0.117,0.043,-4.31246968629,-0.24617848,269.602277502,QChem M06-2X/def2-SVP DFT,-0.216,-0.076,0.14,0.0400815188346,1.277659052,0.482810583092,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3847,QChem B3LYP/def2-SVP DFT,-0.177,-0.099,0.078,1.10675338792,0.2164150565,78.706567914,QChem BP86/def2-SVP DFT,-0.161,-0.118,0.043,-3.83579003997,-0.2189670955,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.077,0.14,0.0409351688116,1.3048704365,0.482810583092,QChem PBE0/def2-SVP DFT,-0.185,-0.099,0.086,1.53114695648,0.4341061325,54.2835874937
3848,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.16,-0.117,0.043,-4.31246968629,-0.24617848,269.602277502,QChem M06-2X/def2-SVP DFT,-0.217,-0.076,0.141,0.0328280443236,1.3048704365,0.387190957843,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
3849,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3850,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
3851,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3852,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.081,0.145,0.0101034808224,1.549772897,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
3853,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.081,0.145,0.0101034808224,1.549772897,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
3854,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3855,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3856,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3857,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
3858,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3859,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3860,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3861,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3862,QChem B3LYP/def2-SVP DFT,-0.185,-0.105,0.08,2.02787610739,0.4341061325,71.8940723722,QChem BP86/def2-SVP DFT,-0.169,-0.125,0.044,-0.0216343817619,-0.0012760195,260.936459237,QChem M06-2X/def2-SVP DFT,-0.225,-0.082,0.143,0.0215319764109,1.5225615125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.194,-0.105,0.089,2.06886829032,0.679008593,46.8926914285
3863,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
3864,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.082,0.144,0.0144223507582,1.549772897,0.14322392765,QChem PBE0/def2-SVP DFT,-0.195,-0.105,0.09,2.05594867817,0.7062199775,44.8043166441
3865,QChem B3LYP/def2-SVP DFT,-0.186,-0.105,0.081,2.06143051301,0.461317517,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.226,-0.081,0.145,0.0101034808224,1.549772897,0.100334559226,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
3866,QChem B3LYP/def2-SVP DFT,-0.194,-0.097,0.097,1.32674807118,0.679008593,30.0718939897,QChem BP86/def2-SVP DFT,-0.176,-0.116,0.06,1.9708964998,0.189203672,160.317836957,QChem M06-2X/def2-SVP DFT,-0.235,-0.073,0.162,7.334545518340002e-22,1.7946753575,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.203,-0.095,0.108,0.864669926564,0.9239110535,14.4034914319
3867,QChem B3LYP/def2-SVP DFT,-0.195,-0.097,0.098,1.29313847939,0.7062199775,28.1807549529,QChem BP86/def2-SVP DFT,-0.176,-0.116,0.06,1.9708964998,0.189203672,160.317836957,QChem M06-2X/def2-SVP DFT,-0.235,-0.073,0.162,7.334545518340002e-22,1.7946753575,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.203,-0.095,0.108,0.864669926564,0.9239110535,14.4034914319
3868,QChem B3LYP/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897,QChem BP86/def2-SVP DFT,-0.176,-0.117,0.059,2.02388239596,0.189203672,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.074,0.162,7.44575400928e-22,1.821886742,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.204,-0.096,0.108,0.890136518557,0.951122438,14.4034914319
3869,QChem B3LYP/def2-SVP DFT,-0.195,-0.097,0.098,1.29313847939,0.7062199775,28.1807549529,QChem BP86/def2-SVP DFT,-0.176,-0.117,0.059,2.02388239596,0.189203672,164.627847281,QChem M06-2X/def2-SVP DFT,-0.235,-0.073,0.162,7.334545518340002e-22,1.7946753575,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.203,-0.096,0.107,0.930253964029,0.9239110535,15.4959766597
3870,QChem B3LYP/def2-SVP DFT,-0.195,-0.097,0.098,1.29313847939,0.7062199775,28.1807549529,QChem BP86/def2-SVP DFT,-0.176,-0.117,0.059,2.02388239596,0.189203672,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.073,0.163,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.096,0.108,0.890136518557,0.951122438,14.4034914319
3871,QChem B3LYP/def2-SVP DFT,-0.194,-0.097,0.097,1.32674807118,0.679008593,30.0718939897,QChem BP86/def2-SVP DFT,-0.176,-0.116,0.06,1.9708964998,0.189203672,160.317836957,QChem M06-2X/def2-SVP DFT,-0.235,-0.073,0.162,7.334545518340002e-22,1.7946753575,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.203,-0.096,0.107,0.930253964029,0.9239110535,15.4959766597
3872,QChem B3LYP/def2-SVP DFT,-0.194,-0.097,0.097,1.32674807118,0.679008593,30.0718939897,QChem BP86/def2-SVP DFT,-0.176,-0.116,0.06,1.9708964998,0.189203672,160.317836957,QChem M06-2X/def2-SVP DFT,-0.235,-0.073,0.162,7.334545518340002e-22,1.7946753575,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.203,-0.095,0.108,0.864669926564,0.9239110535,14.4034914319
3873,QChem B3LYP/def2-SVP DFT,-0.195,-0.098,0.097,1.3799177251,0.7062199775,30.0718939897,QChem BP86/def2-SVP DFT,-0.176,-0.117,0.059,2.02388239596,0.189203672,164.627847281,QChem M06-2X/def2-SVP DFT,-0.236,-0.074,0.162,7.44575400928e-22,1.821886742,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.204,-0.097,0.107,0.957652162375,0.951122438,15.4959766597
3874,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3875,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3876,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3877,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3878,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3879,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
3880,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
3881,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3882,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3883,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3884,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3885,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
3886,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.094,0.1,1.093165812,0.679008593,24.7775498045
3887,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.071,0.155,4.71227201263e-08,1.549772897,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.195,-0.093,0.102,0.987575209077,0.7062199775,21.5217591991
3888,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.113,0.056,-0.0152164392623,-0.0012760195,183.528414492,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3889,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
3890,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3891,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3892,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
3893,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
3894,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3895,QChem B3LYP/def2-SVP DFT,-0.184,-0.101,0.083,1.65356156678,0.406894748,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
3896,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3897,QChem B3LYP/def2-SVP DFT,-0.184,-0.1,0.084,1.5836017716,0.406894748,59.8978842035,QChem BP86/def2-SVP DFT,-0.168,-0.121,0.047,-0.437988450551,-0.028487404,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3898,QChem B3LYP/def2-SVP DFT,-0.184,-0.101,0.083,1.65356156678,0.406894748,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
3899,QChem B3LYP/def2-SVP DFT,-0.185,-0.1,0.085,1.61700226304,0.4341061325,57.3274063941,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3900,QChem B3LYP/def2-SVP DFT,-0.184,-0.101,0.083,1.65356156678,0.406894748,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3901,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.122,0.047,-0.0196185585628,-0.0012760195,236.623226078,QChem M06-2X/def2-SVP DFT,-0.226,-0.079,0.147,0.00308933215972,1.549772897,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.194,-0.101,0.093,1.67184224141,0.679008593,37.8937522075
3902,QChem B3LYP/def2-SVP DFT,-0.185,-0.101,0.084,1.68950630075,0.4341061325,59.8978842035,QChem BP86/def2-SVP DFT,-0.169,-0.121,0.048,-0.0192500101026,-0.0012760195,232.178091878,QChem M06-2X/def2-SVP DFT,-0.226,-0.078,0.148,0.00170534453946,1.549772897,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.194,-0.1,0.094,1.58969697839,0.679008593,36.0318586839
3903,QChem B3LYP/def2-SVP DFT,-0.207,-0.132,0.075,5.98646547518,1.0327565915,89.2113463989,QChem BP86/def2-SVP DFT,-0.188,-0.153,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.107,0.142,0.0411317795043,2.1756347405,0.29096389461,QChem PBE0/def2-SVP DFT,-0.216,-0.131,0.085,4.75915317433,1.277659052,57.3274063941
3904,QChem B3LYP/def2-SVP DFT,-0.208,-0.132,0.076,5.88693628047,1.059967976,85.4759975271,QChem BP86/def2-SVP DFT,-0.188,-0.152,0.036,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.25,-0.106,0.144,0.0204999194027,2.202846125,0.14322392765,QChem PBE0/def2-SVP DFT,-0.216,-0.13,0.086,4.50646425478,1.277659052,54.2835874937
3905,QChem B3LYP/def2-SVP DFT,-0.216,-0.136,0.08,5.96843506914,1.277659052,71.8940723722,QChem BP86/def2-SVP DFT,-0.196,-0.156,0.04,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.259,-0.112,0.147,0.00487936551138,2.4477485855,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.225,-0.135,0.09,4.43248340289,1.5225615125,44.8043166441
3906,QChem B3LYP/def2-SVP DFT,-0.214,-0.133,0.081,5.46611933316,1.223236283,68.7727422076,QChem BP86/def2-SVP DFT,-0.195,-0.154,0.041,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.256,-0.109,0.147,0.00471663520668,2.366114432,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.223,-0.132,0.091,4.04119635218,1.4681387435,42.3633640477
3907,QChem B3LYP/def2-SVP DFT,-0.207,-0.134,0.073,6.52157276072,1.0327565915,97.1856079409,QChem BP86/def2-SVP DFT,-0.187,-0.154,0.033,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.25,-0.109,0.141,0.0554193950653,2.202846125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.215,-0.132,0.083,5.08163896046,1.2504476675,62.5440316034
3908,QChem B3LYP/def2-SVP DFT,-0.213,-0.133,0.08,5.58709065349,1.1960248985,71.8940723722,QChem BP86/def2-SVP DFT,-0.193,-0.154,0.039,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.255,-0.108,0.147,0.00466239177178,2.3389030475,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.221,-0.132,0.089,4.30744497391,1.4137159745,46.8926914285
3909,QChem B3LYP/def2-SVP DFT,-0.213,-0.132,0.081,5.34452330387,1.1960248985,68.7727422076,QChem BP86/def2-SVP DFT,-0.193,-0.153,0.04,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.255,-0.107,0.148,0.00257369034399,2.3389030475,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.221,-0.131,0.09,4.11561210626,1.4137159745,44.8043166441
3910,QChem B3LYP/def2-SVP DFT,-0.207,-0.133,0.074,6.2382686057,1.0327565915,92.9637603056,QChem BP86/def2-SVP DFT,-0.188,-0.153,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.108,0.141,0.0547348086792,2.1756347405,0.387190957843,QChem PBE0/def2-SVP DFT,-0.216,-0.131,0.085,4.75915317433,1.277659052,57.3274063941
3911,QChem B3LYP/def2-SVP DFT,-0.214,-0.131,0.083,4.97105581872,1.223236283,62.5440316034,QChem BP86/def2-SVP DFT,-0.194,-0.152,0.042,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.256,-0.105,0.151,0.000130873209593,2.366114432,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.222,-0.129,0.093,3.54782435806,1.440927359,37.8937522075
3912,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.188,-0.151,0.037,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.105,0.144,0.0202466873759,2.1756347405,0.14322392765,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
3913,QChem B3LYP/def2-SVP DFT,-0.212,-0.135,0.077,6.2146163763,1.168813514,81.8307794649,QChem BP86/def2-SVP DFT,-0.191,-0.156,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.254,-0.11,0.144,0.0215128475101,2.311691663,0.14322392765,QChem PBE0/def2-SVP DFT,-0.22,-0.134,0.086,4.89037616424,1.38650459,54.2835874937
3914,QChem B3LYP/def2-SVP DFT,-0.215,-0.131,0.084,4.86664217535,1.2504476675,59.8978842035,QChem BP86/def2-SVP DFT,-0.195,-0.152,0.043,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.257,-0.106,0.151,0.000132378310605,2.3933258165,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.223,-0.129,0.094,3.43721088136,1.4681387435,36.0318586839
3915,QChem B3LYP/def2-SVP DFT,-0.208,-0.132,0.076,5.88693628047,1.059967976,85.4759975271,QChem BP86/def2-SVP DFT,-0.188,-0.153,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.25,-0.107,0.143,0.0311525218593,2.202846125,0.217648979454,QChem PBE0/def2-SVP DFT,-0.216,-0.131,0.085,4.75915317433,1.277659052,57.3274063941
3916,QChem B3LYP/def2-SVP DFT,-0.208,-0.132,0.076,5.88693628047,1.059967976,85.4759975271,QChem BP86/def2-SVP DFT,-0.188,-0.153,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.251,-0.106,0.145,0.0145384806534,2.2300575095,0.100334559226,QChem PBE0/def2-SVP DFT,-0.216,-0.13,0.086,4.50646425478,1.277659052,54.2835874937
3917,QChem B3LYP/def2-SVP DFT,-0.207,-0.134,0.073,6.52157276072,1.0327565915,97.1856079409,QChem BP86/def2-SVP DFT,-0.187,-0.154,0.033,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.25,-0.109,0.141,0.0554193950653,2.202846125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.215,-0.132,0.083,5.08163896046,1.2504476675,62.5440316034
3918,QChem B3LYP/def2-SVP DFT,-0.215,-0.129,0.086,4.41048627742,1.2504476675,54.2835874937,QChem BP86/def2-SVP DFT,-0.195,-0.15,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.257,-0.104,0.153,7.28940343133e-06,2.3933258165,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.223,-0.128,0.095,3.24389265348,1.4681387435,34.0053274909
3919,QChem B3LYP/def2-SVP DFT,-0.207,-0.132,0.075,5.98646547518,1.0327565915,89.2113463989,QChem BP86/def2-SVP DFT,-0.188,-0.153,0.035,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.249,-0.106,0.143,0.0307677000414,2.1756347405,0.217648979454,QChem PBE0/def2-SVP DFT,-0.216,-0.13,0.086,4.50646425478,1.277659052,54.2835874937
3920,QChem B3LYP/def2-SVP DFT,-0.214,-0.132,0.082,5.22050918499,1.223236283,65.6825638976,QChem BP86/def2-SVP DFT,-0.195,-0.153,0.042,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.257,-0.107,0.15,0.000460578548869,2.3933258165,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.223,-0.131,0.092,3.84739945059,1.4681387435,40.3318149771
3921,QChem B3LYP/def2-SVP DFT,-0.212,-0.134,0.078,5.97734897651,1.168813514,78.706567914,QChem BP86/def2-SVP DFT,-0.192,-0.154,0.038,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.254,-0.109,0.145,0.0150706806331,2.311691663,0.100334559226,QChem PBE0/def2-SVP DFT,-0.22,-0.133,0.087,4.66227510384,1.38650459,51.7516465031
3922,QChem B3LYP/def2-SVP DFT,-0.211,-0.134,0.077,6.06993263188,1.1416021295,81.8307794649,QChem BP86/def2-SVP DFT,-0.191,-0.154,0.037,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.253,-0.11,0.143,0.0323069873132,2.2844802785,0.217648979454,QChem PBE0/def2-SVP DFT,-0.22,-0.133,0.087,4.66227510384,1.38650459,51.7516465031
3923,QChem B3LYP/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.061,0.172,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3924,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
3925,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.061,0.172,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3926,QChem B3LYP/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.062,0.171,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3927,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.062,0.171,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.087,0.113,0.535196197361,0.8422769,9.7792537715
3928,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.234,-0.061,0.173,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.085,0.116,0.435568987528,0.8694882845,7.7097590063
3929,QChem B3LYP/def2-SVP DFT,-0.19,-0.087,0.103,0.748492019612,0.570163055,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3930,QChem B3LYP/def2-SVP DFT,-0.191,-0.088,0.103,0.784214264261,0.5973744395,20.2039222554,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.062,0.171,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3931,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
3932,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
3933,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
3934,QChem B3LYP/def2-SVP DFT,-0.191,-0.087,0.104,0.735589918637,0.5973744395,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.061,0.172,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.086,0.114,0.481275097431,0.8422769,8.79399243658
3935,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.086,0.113,0.517905648957,0.8150655155,9.7792537715
3936,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
3937,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.112,0.062,1.30036018883,0.134780903,148.485104985,QChem M06-2X/def2-SVP DFT,-0.232,-0.063,0.169,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
3938,QChem B3LYP/def2-SVP DFT,-0.19,-0.088,0.102,0.797313749525,0.570163055,21.5217591991,QChem BP86/def2-SVP DFT,-0.174,-0.111,0.063,1.25945065219,0.134780903,143.813740162,QChem M06-2X/def2-SVP DFT,-0.232,-0.062,0.17,0.0,1.713041204,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.087,0.112,0.556353295411,0.8150655155,10.5052340583
3939,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3940,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3941,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937
3942,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.087,0.14,0.0494716685815,1.5769842815,0.482810583092,QChem PBE0/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031
3943,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.195,-0.109,0.086,2.49092673013,0.7062199775,54.2835874937
3944,QChem B3LYP/def2-SVP DFT,-0.184,-0.108,0.076,2.25984511662,0.406894748,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.126,0.041,-1.03499766453,-0.0556987885,285.983652168,QChem M06-2X/def2-SVP DFT,-0.225,-0.087,0.138,0.082076227863,1.5225615125,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.108,0.085,2.42787991757,0.6517972085,57.3274063941
3945,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3946,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.23,-0.089,0.141,0.041727667343,1.658618435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3947,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3948,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.23,-0.089,0.141,0.041727667343,1.658618435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3949,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3950,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3951,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.128,0.042,0.468746581757,0.025935365,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.088,0.139,0.0662251480875,1.5769842815,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.109,0.087,2.46624411062,0.733431362,51.7516465031
3952,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.17,-0.127,0.043,0.45432677692,0.025935365,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.087,0.14,0.0494716685815,1.5769842815,0.482810583092,QChem PBE0/def2-SVP DFT,-0.195,-0.108,0.087,2.37474281923,0.7062199775,51.7516465031
3953,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.089,0.14,0.0511789685355,1.6314070505,0.482810583092,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
3954,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.189,-0.134,0.055,6.67797497604,0.5429516705,189.291538417,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.215,-0.114,0.101,1.89622767973,1.2504476675,23.3384789536
3955,QChem B3LYP/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441,QChem BP86/def2-SVP DFT,-0.189,-0.136,0.053,7.14818555356,0.5429516705,202.619962665,QChem M06-2X/def2-SVP DFT,-0.247,-0.092,0.155,6.44980166159e-08,2.1212119715,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.216,-0.115,0.101,1.93749208594,1.277659052,23.3384789536
3956,QChem B3LYP/def2-SVP DFT,-0.206,-0.116,0.09,2.9273447439,1.005545207,44.8043166441,QChem BP86/def2-SVP DFT,-0.189,-0.135,0.054,6.9038296171,0.5429516705,195.693534923,QChem M06-2X/def2-SVP DFT,-0.246,-0.092,0.154,8.30212459887e-07,2.094000587,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.215,-0.115,0.1,2.01315072284,1.2504476675,24.7775498045
3957,QChem B3LYP/def2-SVP DFT,-0.206,-0.116,0.09,2.9273447439,1.005545207,44.8043166441,QChem BP86/def2-SVP DFT,-0.189,-0.135,0.054,6.9038296171,0.5429516705,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.093,0.152,3.12181892496e-05,2.0667892025,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.215,-0.115,0.1,2.01315072284,1.2504476675,24.7775498045
3958,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3959,QChem B3LYP/def2-SVP DFT,-0.206,-0.116,0.09,2.9273447439,1.005545207,44.8043166441,QChem BP86/def2-SVP DFT,-0.189,-0.135,0.054,6.9038296171,0.5429516705,195.693534923,QChem M06-2X/def2-SVP DFT,-0.246,-0.092,0.154,8.30212459887e-07,2.094000587,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.215,-0.115,0.1,2.01315072284,1.2504476675,24.7775498045
3960,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3961,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3962,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.189,-0.134,0.055,6.67797497604,0.5429516705,189.291538417,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.215,-0.114,0.101,1.89622767973,1.2504476675,23.3384789536
3963,QChem B3LYP/def2-SVP DFT,-0.207,-0.117,0.09,3.00656256806,1.0327565915,44.8043166441,QChem BP86/def2-SVP DFT,-0.19,-0.137,0.053,7.50643479773,0.570163055,202.619962665,QChem M06-2X/def2-SVP DFT,-0.248,-0.092,0.156,6.92931916631e-09,2.148423356,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.216,-0.116,0.1,2.05695952811,1.277659052,24.7775498045
3964,QChem B3LYP/def2-SVP DFT,-0.208,-0.117,0.091,2.91766615179,1.059967976,42.3633640477,QChem BP86/def2-SVP DFT,-0.19,-0.137,0.053,7.50643479773,0.570163055,202.619962665,QChem M06-2X/def2-SVP DFT,-0.248,-0.092,0.156,6.92931916631e-09,2.148423356,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.217,-0.116,0.101,1.97875649215,1.3048704365,23.3384789536
3965,QChem B3LYP/def2-SVP DFT,-0.205,-0.115,0.09,2.84812691974,0.9783338225,44.8043166441,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3966,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3967,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3968,QChem B3LYP/def2-SVP DFT,-0.206,-0.115,0.091,2.76786212507,1.005545207,42.3633640477,QChem BP86/def2-SVP DFT,-0.188,-0.134,0.054,6.55782688345,0.515740286,195.693534923,QChem M06-2X/def2-SVP DFT,-0.245,-0.092,0.153,6.2948639089e-06,2.0667892025,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.214,-0.114,0.1,1.96934191756,1.223236283,24.7775498045
3969,QChem B3LYP/def2-SVP DFT,-0.239,-0.149,0.09,0.0,0.0,0.0,QChem BP86/def2-SVP DFT,-0.222,-0.167,0.055,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.125,0.152,4.43708052983e-05,2.9375535065,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.248,-0.149,0.099,0.0,0.0,0.0
3970,QChem B3LYP/def2-SVP DFT,-0.239,-0.149,0.09,0.0,0.0,0.0,QChem BP86/def2-SVP DFT,-0.222,-0.168,0.054,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.126,0.151,0.000162480330852,2.9375535065,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.248,-0.149,0.099,0.0,0.0,0.0
3971,QChem B3LYP/def2-SVP DFT,-0.239,-0.149,0.09,0.0,0.0,0.0,QChem BP86/def2-SVP DFT,-0.222,-0.167,0.055,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.125,0.152,4.43708052983e-05,2.9375535065,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.248,-0.149,0.099,0.0,0.0,0.0
3972,QChem B3LYP/def2-SVP DFT,-0.239,-0.149,0.09,0.0,0.0,0.0,QChem BP86/def2-SVP DFT,-0.222,-0.167,0.055,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.277,-0.126,0.151,0.000162480330852,2.9375535065,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.248,-0.149,0.099,0.0,0.0,0.0
3973,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3974,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3975,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3976,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3977,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3978,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3979,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3980,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3981,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3982,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3983,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3984,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3985,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3986,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3987,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3988,QChem B3LYP/def2-SVP DFT,-0.19,-0.094,0.096,1.18588980027,0.570163055,32.0105287702,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597
3989,QChem B3LYP/def2-SVP DFT,-0.189,-0.094,0.095,1.19966654577,0.5429516705,34.0053274909,QChem BP86/def2-SVP DFT,-0.173,-0.114,0.059,1.15065449065,0.1075695185,164.627847281,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.199,-0.093,0.106,0.874084625055,0.8150655155,16.5047347589
3990,QChem B3LYP/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589,QChem BP86/def2-SVP DFT,-0.18,-0.116,0.064,2.6843653272,0.29804921,138.612128574,QChem M06-2X/def2-SVP DFT,-0.242,-0.067,0.175,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.092,0.117,0.505559534651,1.0871793605,7.15679691564
3991,QChem B3LYP/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208,QChem BP86/def2-SVP DFT,-0.175,-0.113,0.062,1.56289442253,0.1619922875,148.485104985,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.09,0.114,0.54346918931,0.951122438,8.79399243658
3992,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172
3993,QChem B3LYP/def2-SVP DFT,-0.191,-0.09,0.101,0.905881930756,0.5973744395,23.3384789536,QChem BP86/def2-SVP DFT,-0.171,-0.112,0.059,0.568502553774,0.0531467495,164.627847281,QChem M06-2X/def2-SVP DFT,-0.234,-0.064,0.17,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.089,0.112,0.593501581411,0.8694882845,10.5052340583
3994,QChem B3LYP/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208,QChem BP86/def2-SVP DFT,-0.175,-0.113,0.062,1.56289442253,0.1619922875,148.485104985,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.09,0.114,0.54346918931,0.951122438,8.79399243658
3995,QChem B3LYP/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045,QChem BP86/def2-SVP DFT,-0.167,-0.11,0.057,-0.641513355397,-0.0556987885,177.258692052,QChem M06-2X/def2-SVP DFT,-0.23,-0.063,0.167,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172
3996,QChem B3LYP/def2-SVP DFT,-0.195,-0.091,0.104,0.869619222783,0.7062199775,18.951200208,QChem BP86/def2-SVP DFT,-0.174,-0.113,0.061,1.35036384026,0.134780903,154.194905621,QChem M06-2X/def2-SVP DFT,-0.237,-0.065,0.172,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.09,0.114,0.54346918931,0.951122438,8.79399243658
3997,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
3998,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
3999,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
4000,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.104,0.089,1.98595804278,0.6517972085,46.8926914285
4001,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.222,-0.08,0.142,0.0272416620809,1.440927359,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477
4002,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
4003,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
4004,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
4005,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.121,0.046,-0.882676706915,-0.0556987885,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.08,0.143,0.020762332775,1.4681387435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4006,QChem B3LYP/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
4007,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
4008,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.082,0.141,0.0369355626402,1.4681387435,0.387190957843,QChem PBE0/def2-SVP DFT,-0.193,-0.103,0.09,1.89751302986,0.6517972085,44.8043166441
4009,QChem B3LYP/def2-SVP DFT,-0.186,-0.113,0.073,2.91309276326,0.461317517,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
4010,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.093,0.135,0.144121783165,1.604195666,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4011,QChem B3LYP/def2-SVP DFT,-0.186,-0.113,0.073,2.91309276326,0.461317517,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.195,-0.113,0.082,3.01399486788,0.7062199775,65.6825638976
4012,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4013,QChem B3LYP/def2-SVP DFT,-0.19,-0.114,0.076,3.16661790758,0.570163055,85.4759975271,QChem BP86/def2-SVP DFT,-0.175,-0.133,0.042,2.92779110827,0.1619922875,278.159141026,QChem M06-2X/def2-SVP DFT,-0.23,-0.093,0.137,0.109325090081,1.658618435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.199,-0.114,0.085,3.03603815846,0.8150655155,57.3274063941
4014,QChem B3LYP/def2-SVP DFT,-0.186,-0.114,0.072,3.02395944271,0.461317517,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.132,0.039,1.01389139725,0.0531467495,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.093,0.134,0.163206374094,1.5769842815,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4015,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.093,0.134,0.163206374094,1.5769842815,1.59278566702,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4016,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4017,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
4018,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
4019,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4020,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
4021,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.093,0.135,0.144121783165,1.604195666,1.38267425144,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
4022,QChem B3LYP/def2-SVP DFT,-0.187,-0.114,0.073,3.08492514409,0.4885289015,97.1856079409,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4023,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.172,-0.131,0.041,1.49321885189,0.080358134,285.983652168,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4024,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.229,-0.092,0.137,0.107531496691,1.6314070505,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4025,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4026,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.172,-0.132,0.04,1.50769265282,0.080358134,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.093,0.135,0.144121783165,1.604195666,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4027,QChem B3LYP/def2-SVP DFT,-0.187,-0.113,0.074,2.95091266838,0.4885289015,92.9637603056,QChem BP86/def2-SVP DFT,-0.171,-0.131,0.04,0.997148138636,0.0531467495,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.092,0.136,0.125580092755,1.604195666,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4028,QChem B3LYP/def2-SVP DFT,-0.183,-0.069,0.114,0.216950206947,0.3796833635,8.79399243658,QChem BP86/def2-SVP DFT,-0.166,-0.092,0.074,-0.500811065818,-0.082910173,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.225,-0.043,0.182,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.067,0.125,0.159946356573,0.624585824,3.94121217694
4029,QChem B3LYP/def2-SVP DFT,-0.183,-0.069,0.114,0.216950206947,0.3796833635,8.79399243658,QChem BP86/def2-SVP DFT,-0.166,-0.092,0.074,-0.500811065818,-0.082910173,92.9637603056,QChem M06-2X/def2-SVP DFT,-0.225,-0.043,0.182,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.067,0.125,0.159946356573,0.624585824,3.94121217694
4030,QChem B3LYP/def2-SVP DFT,-0.197,-0.092,0.105,0.864412123363,0.7606427465,17.4899153787,QChem BP86/def2-SVP DFT,-0.179,-0.114,0.065,2.34588860131,0.2708378255,133.304758961,QChem M06-2X/def2-SVP DFT,-0.239,-0.065,0.174,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.091,0.116,0.517358026487,1.0327565915,7.7097590063
4031,QChem B3LYP/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597,QChem BP86/def2-SVP DFT,-0.182,-0.116,0.066,2.94600692443,0.352471979,128.634289942,QChem M06-2X/def2-SVP DFT,-0.242,-0.066,0.176,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4032,QChem B3LYP/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597,QChem BP86/def2-SVP DFT,-0.181,-0.115,0.066,2.71857061193,0.3252605945,128.634289942,QChem M06-2X/def2-SVP DFT,-0.24,-0.065,0.175,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
4033,QChem B3LYP/def2-SVP DFT,-0.198,-0.093,0.105,0.895335774136,0.787854131,17.4899153787,QChem BP86/def2-SVP DFT,-0.181,-0.116,0.065,2.81727679538,0.3252605945,133.304758961,QChem M06-2X/def2-SVP DFT,-0.24,-0.067,0.173,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.092,0.116,0.53098953298,1.059967976,7.7097590063
4034,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.087,0.141,0.0403584945708,1.604195666,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
4035,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.108,0.09,2.29360215064,0.787854131,44.8043166441
4036,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.087,0.141,0.0403584945708,1.604195666,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
4037,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285
4038,QChem B3LYP/def2-SVP DFT,-0.19,-0.109,0.081,2.54781463018,0.570163055,68.7727422076,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.086,0.143,0.0230712636827,1.6314070505,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.108,0.09,2.29360215064,0.787854131,44.8043166441
4039,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.172,-0.128,0.044,1.36243885664,0.080358134,260.936459237,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285
4040,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.087,0.141,0.0403584945708,1.604195666,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.109,0.088,2.43600637121,0.7606427465,49.2884633879
4041,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.108,0.09,2.29360215064,0.787854131,44.8043166441
4042,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.086,0.143,0.0230712636827,1.6314070505,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
4043,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.229,-0.087,0.142,0.0308428036351,1.6314070505,0.29096389461,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
4044,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.109,0.088,2.43600637121,0.7606427465,49.2884633879
4045,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.087,0.141,0.0403584945708,1.604195666,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.109,0.089,2.40050928048,0.787854131,46.8926914285
4046,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.229,-0.086,0.143,0.0230712636827,1.6314070505,0.217648979454,QChem PBE0/def2-SVP DFT,-0.198,-0.108,0.09,2.29360215064,0.787854131,44.8043166441
4047,QChem B3LYP/def2-SVP DFT,-0.189,-0.109,0.08,2.53633532826,0.5429516705,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.127,0.046,1.7046889333,0.1075695185,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.086,0.142,0.0303283548416,1.604195666,0.29096389461,QChem PBE0/def2-SVP DFT,-0.197,-0.108,0.089,2.31759903294,0.7606427465,46.8926914285
4048,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.148,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4049,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.147,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4050,QChem B3LYP/def2-SVP DFT,-0.207,-0.129,0.078,5.28154960671,1.0327565915,78.706567914,QChem BP86/def2-SVP DFT,-0.191,-0.147,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.128,0.088,4.09178369901,1.277659052,49.2884633879
4051,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.148,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4052,QChem B3LYP/def2-SVP DFT,-0.205,-0.123,0.082,4.17531819268,0.9783338225,65.6825638976,QChem BP86/def2-SVP DFT,-0.189,-0.143,0.046,8.60433064053,0.5429516705,243.895341003,QChem M06-2X/def2-SVP DFT,-0.245,-0.1,0.145,0.013474080694,2.0667892025,0.100334559226,QChem PBE0/def2-SVP DFT,-0.214,-0.122,0.092,3.20560888676,1.223236283,40.3318149771
4053,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.147,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4054,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.148,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4055,QChem B3LYP/def2-SVP DFT,-0.207,-0.129,0.078,5.28154960671,1.0327565915,78.706567914,QChem BP86/def2-SVP DFT,-0.191,-0.147,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.128,0.088,4.09178369901,1.277659052,49.2884633879
4056,QChem B3LYP/def2-SVP DFT,-0.208,-0.13,0.078,5.42070948067,1.059967976,78.706567914,QChem BP86/def2-SVP DFT,-0.192,-0.148,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4057,QChem B3LYP/def2-SVP DFT,-0.205,-0.124,0.081,4.37175506954,0.9783338225,68.7727422076,QChem BP86/def2-SVP DFT,-0.189,-0.143,0.046,8.60433064053,0.5429516705,243.895341003,QChem M06-2X/def2-SVP DFT,-0.245,-0.1,0.145,0.013474080694,2.0667892025,0.100334559226,QChem PBE0/def2-SVP DFT,-0.214,-0.122,0.092,3.20560888676,1.223236283,40.3318149771
4058,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.148,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.247,-0.107,0.14,0.0665446681215,2.1212119715,0.482810583092,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4059,QChem B3LYP/def2-SVP DFT,-0.206,-0.124,0.082,4.29145052516,1.005545207,65.6825638976,QChem BP86/def2-SVP DFT,-0.189,-0.143,0.046,8.60433064053,0.5429516705,243.895341003,QChem M06-2X/def2-SVP DFT,-0.245,-0.1,0.145,0.013474080694,2.0667892025,0.100334559226,QChem PBE0/def2-SVP DFT,-0.214,-0.123,0.091,3.36707823195,1.223236283,42.3633640477
4060,QChem B3LYP/def2-SVP DFT,-0.207,-0.129,0.078,5.28154960671,1.0327565915,78.706567914,QChem BP86/def2-SVP DFT,-0.191,-0.148,0.043,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4061,QChem B3LYP/def2-SVP DFT,-0.208,-0.129,0.079,5.16715004582,1.059967976,75.0249847282,QChem BP86/def2-SVP DFT,-0.192,-0.147,0.045,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.129,0.087,4.29626993831,1.277659052,51.7516465031
4062,QChem B3LYP/def2-SVP DFT,-0.207,-0.129,0.078,5.28154960671,1.0327565915,78.706567914,QChem BP86/def2-SVP DFT,-0.191,-0.147,0.044,0.0,0.0,0.0,QChem M06-2X/def2-SVP DFT,-0.246,-0.107,0.139,0.0879371472476,2.094000587,0.646313400786,QChem PBE0/def2-SVP DFT,-0.216,-0.128,0.088,4.09178369901,1.277659052,49.2884633879
4063,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4064,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4065,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.232,-0.097,0.135,0.153900523601,1.713041204,1.38267425144,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4066,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076
4067,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4068,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.199,-0.12,0.079,3.97329533639,0.8150655155,75.0249847282
4069,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4070,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.232,-0.097,0.135,0.153900523601,1.713041204,1.38267425144,QChem PBE0/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076
4071,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076
4072,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.138,0.037,3.27420328056,0.1619922875,311.070543761,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4073,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.097,0.134,0.174471093598,1.6858298195,1.59278566702,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4074,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076
4075,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.119,0.081,3.76377492309,0.8422769,68.7727422076
4076,QChem B3LYP/def2-SVP DFT,-0.191,-0.12,0.071,4.08441576295,0.5973744395,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.138,0.036,2.81089886577,0.134780903,320.970002597,QChem M06-2X/def2-SVP DFT,-0.231,-0.098,0.133,0.198469888131,1.6858298195,1.81187603421,QChem PBE0/def2-SVP DFT,-0.2,-0.12,0.08,3.93459818566,0.8422769,71.8940723722
4077,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4078,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4079,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.085,0.136,0.110668908394,1.4137159745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4080,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4081,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.085,0.136,0.110668908394,1.4137159745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4082,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.085,0.136,0.110668908394,1.4137159745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4083,QChem B3LYP/def2-SVP DFT,-0.182,-0.103,0.079,1.7182364408,0.352471979,75.0249847282,QChem BP86/def2-SVP DFT,-0.166,-0.122,0.044,-1.40570762017,-0.082910173,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.083,0.138,0.0762087268751,1.4137159745,0.829640850935,QChem PBE0/def2-SVP DFT,-0.191,-0.103,0.088,1.91312932032,0.5973744395,49.2884633879
4084,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4085,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.085,0.136,0.110668908394,1.4137159745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4086,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031
4087,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.084,0.138,0.0776756021221,1.440927359,0.829640850935,QChem PBE0/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031
4088,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4089,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.085,0.136,0.110668908394,1.4137159745,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4090,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4091,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.123,0.043,-1.45239180837,-0.082910173,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.084,0.137,0.0931827495705,1.4137159745,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031
4092,QChem B3LYP/def2-SVP DFT,-0.188,-0.043,0.145,0.00336228107941,0.515740286,0.100334559226,QChem BP86/def2-SVP DFT,-0.171,-0.07,0.101,0.0805938066094,0.0531467495,23.3384789536,QChem M06-2X/def2-SVP DFT,-0.23,-0.013,0.217,0.0,1.658618435,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.04,0.157,5.93592293968e-11,0.7606427465,1.20103347817e-09
4093,QChem B3LYP/def2-SVP DFT,-0.19,-0.046,0.144,0.00530599779134,0.570163055,0.14322392765,QChem BP86/def2-SVP DFT,-0.172,-0.071,0.101,0.121858212817,0.080358134,23.3384789536,QChem M06-2X/def2-SVP DFT,-0.231,-0.016,0.215,0.0,1.6858298195,0.0,QChem PBE0/def2-SVP DFT,-0.199,-0.043,0.156,2.62883434151e-09,0.8150655155,4.96384586664e-08
4094,QChem B3LYP/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172,QChem BP86/def2-SVP DFT,-0.178,-0.109,0.069,1.80806647251,0.243626441,114.218791119,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
4095,QChem B3LYP/def2-SVP DFT,-0.196,-0.086,0.11,0.597133460678,0.733431362,12.5302437172,QChem BP86/def2-SVP DFT,-0.176,-0.108,0.068,1.46466955844,0.189203672,119.140023584,QChem M06-2X/def2-SVP DFT,-0.238,-0.06,0.178,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.085,0.12,0.378797693226,0.9783338225,5.95892397691
4096,QChem B3LYP/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402,QChem BP86/def2-SVP DFT,-0.176,-0.108,0.068,1.46466955844,0.189203672,119.140023584,QChem M06-2X/def2-SVP DFT,-0.238,-0.06,0.178,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.085,0.12,0.378797693226,0.9783338225,5.95892397691
4097,QChem B3LYP/def2-SVP DFT,-0.196,-0.086,0.11,0.597133460678,0.733431362,12.5302437172,QChem BP86/def2-SVP DFT,-0.177,-0.108,0.069,1.60611798209,0.2164150565,114.218791119,QChem M06-2X/def2-SVP DFT,-0.238,-0.06,0.178,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.085,0.121,0.35950538347,1.005545207,5.50239020185
4098,QChem B3LYP/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172,QChem BP86/def2-SVP DFT,-0.178,-0.109,0.069,1.80806647251,0.243626441,114.218791119,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
4099,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.173,-0.108,0.065,0.931724019093,0.1075695185,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.06,0.175,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
4100,QChem B3LYP/def2-SVP DFT,-0.196,-0.086,0.11,0.597133460678,0.733431362,12.5302437172,QChem BP86/def2-SVP DFT,-0.177,-0.108,0.069,1.60611798209,0.2164150565,114.218791119,QChem M06-2X/def2-SVP DFT,-0.239,-0.059,0.18,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.085,0.121,0.35950538347,1.005545207,5.50239020185
4101,QChem B3LYP/def2-SVP DFT,-0.195,-0.086,0.109,0.624103219992,0.7062199775,13.6007861402,QChem BP86/def2-SVP DFT,-0.175,-0.107,0.068,1.25401991249,0.1619922875,119.140023584,QChem M06-2X/def2-SVP DFT,-0.237,-0.059,0.178,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.084,0.121,0.34977669186,0.9783338225,5.50239020185
4102,QChem B3LYP/def2-SVP DFT,-0.197,-0.087,0.11,0.619287992156,0.7606427465,12.5302437172,QChem BP86/def2-SVP DFT,-0.178,-0.109,0.069,1.80806647251,0.243626441,114.218791119,QChem M06-2X/def2-SVP DFT,-0.24,-0.061,0.179,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.086,0.121,0.369234075081,1.0327565915,5.50239020185
4103,QChem B3LYP/def2-SVP DFT,-0.194,-0.086,0.108,0.635470598627,0.679008593,14.4034914319,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.236,-0.06,0.176,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
4104,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.173,-0.108,0.065,0.931724019093,0.1075695185,133.304758961,QChem M06-2X/def2-SVP DFT,-0.235,-0.059,0.176,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.085,0.117,0.41698277566,0.896699669,7.15679691564
4105,QChem B3LYP/def2-SVP DFT,-0.195,-0.087,0.108,0.66093719062,0.7062199775,14.4034914319,QChem BP86/def2-SVP DFT,-0.176,-0.109,0.067,1.52576669493,0.189203672,124.10982325,QChem M06-2X/def2-SVP DFT,-0.237,-0.06,0.177,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.205,-0.086,0.119,0.403423857694,0.9783338225,6.34632190602
4106,QChem B3LYP/def2-SVP DFT,-0.193,-0.086,0.107,0.656271980569,0.6517972085,15.4959766597,QChem BP86/def2-SVP DFT,-0.174,-0.108,0.066,1.1265164245,0.134780903,128.634289942,QChem M06-2X/def2-SVP DFT,-0.236,-0.06,0.176,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.085,0.118,0.405524730326,0.9239110535,6.75514644285
4107,QChem B3LYP/def2-SVP DFT,-0.19,-0.086,0.104,0.7020825926,0.570163055,18.951200208,QChem BP86/def2-SVP DFT,-0.17,-0.107,0.063,0.242351190984,0.025935365,143.813740162,QChem M06-2X/def2-SVP DFT,-0.233,-0.059,0.174,0.0,1.7402525885,0.0,QChem PBE0/def2-SVP DFT,-0.2,-0.084,0.116,0.421937481035,0.8422769,7.7097590063
4108,QChem B3LYP/def2-SVP DFT,-0.194,-0.087,0.107,0.683670178915,0.679008593,15.4959766597,QChem BP86/def2-SVP DFT,-0.174,-0.109,0.065,1.16741811613,0.134780903,133.304758961,QChem M06-2X/def2-SVP DFT,-0.236,-0.061,0.175,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.203,-0.086,0.117,0.429636598373,0.9239110535,7.15679691564
4109,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4110,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.08,0.138,0.0718081011342,1.332081821,0.829640850935,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4111,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.08,0.138,0.0718081011342,1.332081821,0.829640850935,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4112,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4113,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.217,-0.081,0.136,0.102148231616,1.3048704365,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4114,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4115,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.123,0.042,-1.99029794475,-0.1101215575,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4116,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4117,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.165,-0.124,0.041,-2.04628427109,-0.1101215575,285.983652168,QChem M06-2X/def2-SVP DFT,-0.218,-0.081,0.137,0.0878019694002,1.332081821,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4118,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4119,QChem B3LYP/def2-SVP DFT,-0.18,-0.107,0.073,1.88209847827,0.29804921,97.1856079409,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4120,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4121,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4122,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.124,0.042,-1.49848903945,-0.082910173,278.159141026,QChem M06-2X/def2-SVP DFT,-0.221,-0.088,0.133,0.166434386237,1.4137159745,1.81187603421,QChem PBE0/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035
4123,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4124,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4125,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4126,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4127,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.221,-0.088,0.133,0.166434386237,1.4137159745,1.81187603421,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4128,QChem B3LYP/def2-SVP DFT,-0.18,-0.107,0.073,1.88209847827,0.29804921,97.1856079409,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.219,-0.088,0.131,0.197513502236,1.3592932055,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4129,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.221,-0.089,0.132,0.185238607625,1.4137159745,2.01658684455,QChem PBE0/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034
4130,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4131,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034
4132,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4133,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.089,0.131,0.201467480547,1.38650459,2.23630601004,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4134,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.107,0.083,2.31706041716,0.570163055,62.5440316034
4135,QChem B3LYP/def2-SVP DFT,-0.181,-0.107,0.074,1.96470588718,0.3252605945,92.9637603056,QChem BP86/def2-SVP DFT,-0.165,-0.125,0.04,-2.06611894646,-0.1101215575,288.755697568,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.19,-0.108,0.082,2.43333320548,0.570163055,65.6825638976
4136,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4137,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4138,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4139,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4140,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4141,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4142,QChem B3LYP/def2-SVP DFT,-0.19,-0.098,0.092,1.4941673832,0.570163055,40.3318149771,QChem BP86/def2-SVP DFT,-0.174,-0.119,0.055,1.65772304679,0.134780903,189.291538417,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4143,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4144,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4145,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4146,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4147,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.119,0.055,1.65772304679,0.134780903,189.291538417,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4148,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4149,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.074,0.157,1.31559210208e-10,1.6858298195,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4150,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4151,QChem B3LYP/def2-SVP DFT,-0.189,-0.098,0.091,1.49452789796,0.5429516705,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536
4152,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.231,-0.073,0.158,1.34734134251e-12,1.6858298195,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4153,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4154,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4155,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4156,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4157,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4158,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4159,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4160,QChem B3LYP/def2-SVP DFT,-0.188,-0.106,0.082,2.20106854052,0.515740286,65.6825638976,QChem BP86/def2-SVP DFT,-0.172,-0.126,0.046,1.2734613266,0.080358134,243.895341003,QChem M06-2X/def2-SVP DFT,-0.229,-0.082,0.147,0.00325206246441,1.6314070505,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4161,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4162,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4163,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.083,0.145,0.0104582808089,1.604195666,0.100334559226,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4164,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4165,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4166,QChem B3LYP/def2-SVP DFT,-0.185,-0.107,0.078,2.2200323796,0.4341061325,78.706567914,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4167,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4168,QChem B3LYP/def2-SVP DFT,-0.186,-0.107,0.079,2.24883853388,0.461317517,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.084,0.142,0.0292994572547,1.549772897,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4169,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.095,0.13,0.243667377619,1.5225615125,2.46303242457,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
4170,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.095,0.129,0.267817749572,1.495350128,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
4171,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.095,0.129,0.267817749572,1.495350128,2.75641148873,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
4172,QChem B3LYP/def2-SVP DFT,-0.189,-0.116,0.073,3.42858990576,0.5429516705,97.1856079409,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.093,0.133,0.182452137184,1.549772897,1.81187603421,QChem PBE0/def2-SVP DFT,-0.198,-0.115,0.083,3.20172555102,0.787854131,62.5440316034
4173,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.095,0.13,0.243667377619,1.5225615125,2.46303242457,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
4174,QChem B3LYP/def2-SVP DFT,-0.186,-0.117,0.069,3.42365439582,0.461317517,114.218791119,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.095,0.127,0.308406467217,1.440927359,3.29404081726,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
4175,QChem B3LYP/def2-SVP DFT,-0.187,-0.116,0.071,3.34020844215,0.4885289015,105.227897902,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.094,0.129,0.262944180751,1.4681387435,2.75641148873,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
4176,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.176,-0.135,0.041,3.51579206503,0.189203672,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.095,0.131,0.225191350415,1.549772897,2.23630601004,QChem PBE0/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976
4177,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.095,0.13,0.243667377619,1.5225615125,2.46303242457,QChem PBE0/def2-SVP DFT,-0.196,-0.117,0.079,3.57534376658,0.733431362,75.0249847282
4178,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.095,0.129,0.267817749572,1.495350128,2.75641148873,QChem PBE0/def2-SVP DFT,-0.196,-0.117,0.079,3.57534376658,0.733431362,75.0249847282
4179,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.225,-0.095,0.13,0.243667377619,1.5225615125,2.46303242457,QChem PBE0/def2-SVP DFT,-0.197,-0.117,0.08,3.55325377001,0.7606427465,71.8940723722
4180,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.176,-0.135,0.041,3.51579206503,0.189203672,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.095,0.131,0.225191350415,1.549772897,2.23630601004,QChem PBE0/def2-SVP DFT,-0.198,-0.117,0.081,3.5205828645,0.787854131,68.7727422076
4181,QChem B3LYP/def2-SVP DFT,-0.189,-0.116,0.073,3.42858990576,0.5429516705,97.1856079409,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.094,0.131,0.221237372104,1.5225615125,2.23630601004,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
4182,QChem B3LYP/def2-SVP DFT,-0.187,-0.118,0.069,3.62560288623,0.4885289015,114.218791119,QChem BP86/def2-SVP DFT,-0.174,-0.135,0.039,2.57124282014,0.134780903,293.604236249,QChem M06-2X/def2-SVP DFT,-0.223,-0.096,0.127,0.314230610196,1.4681387435,3.29404081726,QChem PBE0/def2-SVP DFT,-0.196,-0.117,0.079,3.57534376658,0.733431362,75.0249847282
4183,QChem B3LYP/def2-SVP DFT,-0.189,-0.117,0.072,3.55907540998,0.5429516705,100.884304316,QChem BP86/def2-SVP DFT,-0.176,-0.135,0.041,3.51579206503,0.189203672,285.983652168,QChem M06-2X/def2-SVP DFT,-0.226,-0.095,0.131,0.225191350415,1.549772897,2.23630601004,QChem PBE0/def2-SVP DFT,-0.198,-0.117,0.081,3.5205828645,0.787854131,68.7727422076
4184,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.175,-0.135,0.04,3.03932619537,0.1619922875,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.095,0.129,0.267817749572,1.495350128,2.75641148873,QChem PBE0/def2-SVP DFT,-0.196,-0.117,0.079,3.57534376658,0.733431362,75.0249847282
4185,QChem B3LYP/def2-SVP DFT,-0.187,-0.117,0.07,3.47711943906,0.4885289015,109.541058789,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.223,-0.095,0.128,0.289389844529,1.4681387435,3.0336381277,QChem PBE0/def2-SVP DFT,-0.195,-0.116,0.079,3.44269324331,0.7062199775,75.0249847282
4186,QChem B3LYP/def2-SVP DFT,-0.19,-0.117,0.073,3.60042228659,0.570163055,97.1856079409,QChem BP86/def2-SVP DFT,-0.176,-0.134,0.042,3.41960001357,0.189203672,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.094,0.132,0.203066088771,1.549772897,2.01658684455,QChem PBE0/def2-SVP DFT,-0.198,-0.116,0.082,3.36239186532,0.787854131,65.6825638976
4187,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4188,QChem B3LYP/def2-SVP DFT,-0.177,-0.097,0.08,1.01095766565,0.2164150565,71.8940723722,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4189,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4190,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4191,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.074,0.142,0.0241549693201,1.277659052,0.29096389461,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4192,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4193,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.074,0.142,0.0241549693201,1.277659052,0.29096389461,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4194,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4195,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4196,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4197,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4198,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4199,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4200,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.074,0.142,0.0241549693201,1.277659052,0.29096389461,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4201,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4202,QChem B3LYP/def2-SVP DFT,-0.178,-0.098,0.08,1.13807247087,0.243626441,71.8940723722,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.097,0.09,1.42220608491,0.4885289015,44.8043166441
4203,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.216,-0.073,0.143,0.0180685800495,1.277659052,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4204,QChem B3LYP/def2-SVP DFT,-0.177,-0.097,0.08,1.01095766565,0.2164150565,71.8940723722,QChem BP86/def2-SVP DFT,-0.163,-0.118,0.045,-2.69794608084,-0.1645443265,252.346880717,QChem M06-2X/def2-SVP DFT,-0.216,-0.074,0.142,0.0241549693201,1.277659052,0.29096389461,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4205,QChem B3LYP/def2-SVP DFT,-0.183,-0.111,0.072,2.48884347545,0.3796833635,100.884304316,QChem BP86/def2-SVP DFT,-0.168,-0.129,0.039,-0.543460025634,-0.028487404,293.604236249,QChem M06-2X/def2-SVP DFT,-0.22,-0.088,0.132,0.181673111396,1.38650459,2.01658684455,QChem PBE0/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076
4206,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.123,0.045,-0.467092859473,-0.028487404,252.346880717,QChem M06-2X/def2-SVP DFT,-0.224,-0.083,0.141,0.0376201490264,1.495350128,0.387190957843,QChem PBE0/def2-SVP DFT,-0.194,-0.104,0.09,1.97673085401,0.679008593,44.8043166441
4207,QChem B3LYP/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
4208,QChem B3LYP/def2-SVP DFT,-0.186,-0.104,0.082,1.96880387556,0.461317517,65.6825638976,QChem BP86/def2-SVP DFT,-0.169,-0.123,0.046,-0.0202214935109,-0.0012760195,243.895341003,QChem M06-2X/def2-SVP DFT,-0.225,-0.084,0.141,0.0383047354125,1.5225615125,0.387190957843,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
4209,QChem B3LYP/def2-SVP DFT,-0.178,-0.08,0.098,0.446097158804,0.243626441,28.1807549529,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.056,0.165,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.187,-0.078,0.109,0.431724491233,0.4885289015,13.6007861402
4210,QChem B3LYP/def2-SVP DFT,-0.179,-0.08,0.099,0.468953776219,0.2708378255,26.6482262065,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.055,0.166,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4211,QChem B3LYP/def2-SVP DFT,-0.183,-0.079,0.104,0.467531310343,0.3796833635,18.951200208,QChem BP86/def2-SVP DFT,-0.163,-0.102,0.061,-1.6485622494,-0.1645443265,154.194905621,QChem M06-2X/def2-SVP DFT,-0.226,-0.053,0.173,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.077,0.115,0.331794179562,0.624585824,8.17568645354
4212,QChem B3LYP/def2-SVP DFT,-0.179,-0.079,0.1,0.436033732836,0.2708378255,24.7775498045,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.055,0.166,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4213,QChem B3LYP/def2-SVP DFT,-0.179,-0.08,0.099,0.468953776219,0.2708378255,26.6482262065,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.056,0.165,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4214,QChem B3LYP/def2-SVP DFT,-0.179,-0.079,0.1,0.436033732836,0.2708378255,24.7775498045,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.055,0.166,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4215,QChem B3LYP/def2-SVP DFT,-0.179,-0.08,0.099,0.468953776219,0.2708378255,26.6482262065,QChem BP86/def2-SVP DFT,-0.16,-0.102,0.058,-2.73260282079,-0.24617848,170.833883502,QChem M06-2X/def2-SVP DFT,-0.221,-0.055,0.166,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4216,QChem B3LYP/def2-SVP DFT,-0.178,-0.08,0.098,0.446097158804,0.243626441,28.1807549529,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.221,-0.056,0.165,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4217,QChem B3LYP/def2-SVP DFT,-0.172,-0.082,0.09,0.233938722553,0.080358134,44.8043166441,QChem BP86/def2-SVP DFT,-0.155,-0.103,0.052,-5.21586945171,-0.3822354025,210.011652048,QChem M06-2X/def2-SVP DFT,-0.213,-0.059,0.154,4.74190303114e-07,1.1960248985,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.181,-0.081,0.1,0.523651343392,0.3252605945,24.7775498045
4218,QChem B3LYP/def2-SVP DFT,-0.183,-0.079,0.104,0.467531310343,0.3796833635,18.951200208,QChem BP86/def2-SVP DFT,-0.163,-0.102,0.061,-1.6485622494,-0.1645443265,154.194905621,QChem M06-2X/def2-SVP DFT,-0.226,-0.053,0.173,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.077,0.115,0.331794179562,0.624585824,8.17568645354
4219,QChem B3LYP/def2-SVP DFT,-0.178,-0.079,0.099,0.421837456724,0.243626441,26.6482262065,QChem BP86/def2-SVP DFT,-0.159,-0.101,0.058,-3.03465158656,-0.2733898645,170.833883502,QChem M06-2X/def2-SVP DFT,-0.221,-0.055,0.166,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.187,-0.078,0.109,0.431724491233,0.4885289015,13.6007861402
4220,QChem B3LYP/def2-SVP DFT,-0.183,-0.079,0.104,0.467531310343,0.3796833635,18.951200208,QChem BP86/def2-SVP DFT,-0.164,-0.102,0.062,-1.32498214819,-0.137332942,148.485104985,QChem M06-2X/def2-SVP DFT,-0.227,-0.053,0.174,0.0,1.5769842815,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.077,0.115,0.331794179562,0.624585824,8.17568645354
4221,QChem B3LYP/def2-SVP DFT,-0.179,-0.079,0.1,0.436033732836,0.2708378255,24.7775498045,QChem BP86/def2-SVP DFT,-0.16,-0.101,0.059,-2.63333309903,-0.24617848,164.627847281,QChem M06-2X/def2-SVP DFT,-0.222,-0.055,0.167,0.0,1.440927359,0.0,QChem PBE0/def2-SVP DFT,-0.188,-0.078,0.11,0.419897208855,0.515740286,12.5302437172
4222,QChem B3LYP/def2-SVP DFT,-0.172,-0.083,0.089,0.244842844429,0.080358134,46.8926914285,QChem BP86/def2-SVP DFT,-0.155,-0.103,0.052,-5.21586945171,-0.3822354025,210.011652048,QChem M06-2X/def2-SVP DFT,-0.213,-0.06,0.153,3.64275851577e-06,1.1960248985,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.181,-0.081,0.1,0.523651343392,0.3252605945,24.7775498045
4223,QChem B3LYP/def2-SVP DFT,-0.177,-0.081,0.096,0.450124584322,0.2164150565,32.0105287702,QChem BP86/def2-SVP DFT,-0.159,-0.103,0.056,-3.26015414975,-0.2733898645,183.528414492,QChem M06-2X/def2-SVP DFT,-0.218,-0.058,0.16,4.702068534170001e-17,1.332081821,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.186,-0.08,0.106,0.494721640421,0.461317517,16.5047347589
4224,QChem B3LYP/def2-SVP DFT,-0.173,-0.082,0.091,0.296095684208,0.1075695185,42.3633640477,QChem BP86/def2-SVP DFT,-0.155,-0.103,0.052,-5.21586945171,-0.3822354025,210.011652048,QChem M06-2X/def2-SVP DFT,-0.214,-0.059,0.155,3.71939792751e-08,1.223236283,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.182,-0.081,0.101,0.53450227489,0.352471979,23.3384789536
4225,QChem B3LYP/def2-SVP DFT,-0.174,-0.082,0.092,0.353206380833,0.134780903,40.3318149771,QChem BP86/def2-SVP DFT,-0.156,-0.103,0.053,-4.67403950392,-0.355024018,202.619962665,QChem M06-2X/def2-SVP DFT,-0.216,-0.059,0.157,9.9706277497e-11,1.277659052,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.183,-0.081,0.102,0.530947706151,0.3796833635,21.5217591991
4226,QChem B3LYP/def2-SVP DFT,-0.178,-0.08,0.098,0.446097158804,0.243626441,28.1807549529,QChem BP86/def2-SVP DFT,-0.159,-0.101,0.058,-3.03465158656,-0.2733898645,170.833883502,QChem M06-2X/def2-SVP DFT,-0.221,-0.056,0.165,0.0,1.4137159745,0.0,QChem PBE0/def2-SVP DFT,-0.187,-0.078,0.109,0.431724491233,0.4885289015,13.6007861402
4227,QChem B3LYP/def2-SVP DFT,-0.182,-0.078,0.104,0.434023984306,0.352471979,18.951200208,QChem BP86/def2-SVP DFT,-0.163,-0.101,0.062,-1.58751638189,-0.1645443265,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.053,0.173,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.077,0.115,0.331794179562,0.624585824,8.17568645354
4228,QChem B3LYP/def2-SVP DFT,-0.172,-0.082,0.09,0.233938722553,0.080358134,44.8043166441,QChem BP86/def2-SVP DFT,-0.155,-0.103,0.052,-5.21586945171,-0.3822354025,210.011652048,QChem M06-2X/def2-SVP DFT,-0.213,-0.059,0.154,4.74190303114e-07,1.1960248985,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.181,-0.081,0.1,0.523651343392,0.3252605945,24.7775498045
4229,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4230,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4231,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4232,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.074,0.154,6.36018556193e-07,1.604195666,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4233,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4234,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4235,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4236,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4237,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4238,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4239,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.196,-0.099,0.097,1.43308737902,0.733431362,30.0718939897
4240,QChem B3LYP/def2-SVP DFT,-0.187,-0.1,0.087,1.64273248816,0.4885289015,51.7516465031,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4241,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4242,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4243,QChem B3LYP/def2-SVP DFT,-0.188,-0.099,0.089,1.57140680508,0.515740286,46.8926914285,QChem BP86/def2-SVP DFT,-0.171,-0.12,0.051,0.750369747693,0.0531467495,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.075,0.153,4.8859329188e-06,1.604195666,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4244,QChem B3LYP/def2-SVP DFT,-0.187,-0.099,0.088,1.56454461973,0.4885289015,49.2884633879,QChem BP86/def2-SVP DFT,-0.171,-0.119,0.052,0.725224574599,0.0531467495,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.074,0.154,6.36018556193e-07,1.604195666,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.098,0.099,1.31704752712,0.7606427465,26.6482262065
4245,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.164,-0.138,0.026,-3.50135179522,-0.137332942,392.381580094,QChem M06-2X/def2-SVP DFT,-0.216,-0.103,0.113,0.811844971831,1.277659052,9.7792537715,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4246,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.164,-0.139,0.025,-3.54287382897,-0.137332942,397.034777536,QChem M06-2X/def2-SVP DFT,-0.216,-0.103,0.113,0.811844971831,1.277659052,9.7792537715,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4247,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.165,-0.138,0.027,-2.72911613253,-0.1101215575,381.414552121,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325
4248,QChem B3LYP/def2-SVP DFT,-0.178,-0.121,0.057,2.80597872662,0.243626441,177.258692052,QChem BP86/def2-SVP DFT,-0.165,-0.138,0.027,-2.72911613253,-0.1101215575,381.414552121,QChem M06-2X/def2-SVP DFT,-0.216,-0.103,0.113,0.811844971831,1.277659052,9.7792537715,QChem PBE0/def2-SVP DFT,-0.187,-0.121,0.066,4.08318848688,0.4885289015,128.634289942
4249,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.162,-0.138,0.024,-4.94692626781,-0.191755711,397.040416105,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.121,0.067,4.15900676396,0.515740286,124.10982325
4250,QChem B3LYP/def2-SVP DFT,-0.18,-0.123,0.057,3.4327954688,0.29804921,177.258692052,QChem BP86/def2-SVP DFT,-0.162,-0.14,0.022,-5.04568232325,-0.191755711,404.966579388,QChem M06-2X/def2-SVP DFT,-0.218,-0.105,0.113,0.84642606864,1.332081821,9.7792537715,QChem PBE0/def2-SVP DFT,-0.189,-0.124,0.065,4.70282957166,0.5429516705,133.304758961
4251,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.165,-0.138,0.027,-2.72911613253,-0.1101215575,381.414552121,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4252,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.163,-0.138,0.025,-4.24486492151,-0.1645443265,397.034777536,QChem M06-2X/def2-SVP DFT,-0.218,-0.103,0.115,0.707632126643,1.332081821,8.17568645354,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4253,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.165,-0.138,0.027,-2.72911613253,-0.1101215575,381.414552121,QChem M06-2X/def2-SVP DFT,-0.216,-0.104,0.112,0.872113726411,1.277659052,10.5052340583,QChem PBE0/def2-SVP DFT,-0.187,-0.122,0.065,4.23144137759,0.4885289015,133.304758961
4254,QChem B3LYP/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem BP86/def2-SVP DFT,-0.165,-0.139,0.026,-2.80758794962,-0.1101215575,392.381580094,QChem M06-2X/def2-SVP DFT,-0.216,-0.103,0.113,0.811844971831,1.277659052,9.7792537715,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4255,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.163,-0.139,0.024,-4.24492520581,-0.1645443265,397.040416105,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4256,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.164,-0.138,0.026,-3.50135179522,-0.137332942,392.381580094,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4257,QChem B3LYP/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem BP86/def2-SVP DFT,-0.164,-0.139,0.025,-3.54287382897,-0.137332942,397.034777536,QChem M06-2X/def2-SVP DFT,-0.217,-0.104,0.113,0.829135520236,1.3048704365,9.7792537715,QChem PBE0/def2-SVP DFT,-0.189,-0.123,0.066,4.53806111186,0.5429516705,128.634289942
4258,QChem B3LYP/def2-SVP DFT,-0.179,-0.119,0.06,2.82126301592,0.2708378255,160.317836957,QChem BP86/def2-SVP DFT,-0.165,-0.136,0.029,-2.56706281564,-0.1101215575,358.766379496,QChem M06-2X/def2-SVP DFT,-0.217,-0.101,0.116,0.653673091419,1.3048704365,7.7097590063,QChem PBE0/def2-SVP DFT,-0.188,-0.119,0.069,3.82755137665,0.515740286,114.218791119
4259,QChem B3LYP/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem BP86/def2-SVP DFT,-0.163,-0.139,0.024,-4.24492520581,-0.1645443265,397.040416105,QChem M06-2X/def2-SVP DFT,-0.218,-0.103,0.115,0.707632126643,1.332081821,8.17568645354,QChem PBE0/def2-SVP DFT,-0.189,-0.122,0.067,4.37844343638,0.5429516705,124.10982325
4260,QChem B3LYP/def2-SVP DFT,-0.181,-0.121,0.06,3.38817402667,0.3252605945,160.317836957,QChem BP86/def2-SVP DFT,-0.162,-0.138,0.024,-4.94692626781,-0.191755711,397.040416105,QChem M06-2X/def2-SVP DFT,-0.219,-0.103,0.116,0.680936104405,1.3592932055,7.7097590063,QChem PBE0/def2-SVP DFT,-0.19,-0.121,0.069,4.23144835748,0.570163055,114.218791119
4261,QChem B3LYP/def2-SVP DFT,-0.181,-0.122,0.059,3.47926223814,0.3252605945,164.627847281,QChem BP86/def2-SVP DFT,-0.164,-0.139,0.025,-3.54287382897,-0.137332942,397.034777536,QChem M06-2X/def2-SVP DFT,-0.219,-0.104,0.115,0.7220874323,1.3592932055,8.17568645354,QChem PBE0/def2-SVP DFT,-0.19,-0.122,0.068,4.41376460182,0.570163055,119.140023584
4262,QChem B3LYP/def2-SVP DFT,-0.179,-0.122,0.057,3.11938709771,0.2708378255,177.258692052,QChem BP86/def2-SVP DFT,-0.164,-0.139,0.025,-3.54287382897,-0.137332942,397.034777536,QChem M06-2X/def2-SVP DFT,-0.217,-0.103,0.114,0.745599987916,1.3048704365,8.79399243658,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4263,QChem B3LYP/def2-SVP DFT,-0.179,-0.121,0.058,3.00632372878,0.2708378255,170.833883502,QChem BP86/def2-SVP DFT,-0.164,-0.138,0.026,-3.50135179522,-0.137332942,392.381580094,QChem M06-2X/def2-SVP DFT,-0.217,-0.104,0.113,0.829135520236,1.3048704365,9.7792537715,QChem PBE0/def2-SVP DFT,-0.188,-0.122,0.066,4.31062479937,0.515740286,128.634289942
4264,QChem B3LYP/def2-SVP DFT,-0.182,-0.119,0.063,3.2936495746,0.352471979,143.813740162,QChem BP86/def2-SVP DFT,-0.164,-0.136,0.028,-3.30187606949,-0.137332942,370.02718527,QChem M06-2X/def2-SVP DFT,-0.22,-0.101,0.119,0.57173637213,1.38650459,6.34632190602,QChem PBE0/def2-SVP DFT,-0.191,-0.119,0.072,3.91581938815,0.5973744395,100.884304316
4265,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4266,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4267,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4268,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4269,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4270,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4271,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4272,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4273,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4274,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4275,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4276,QChem B3LYP/def2-SVP DFT,-0.183,-0.092,0.091,1.0451158178,0.3796833635,42.3633640477,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.222,-0.071,0.151,7.96997751722e-05,1.440927359,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.191,-0.092,0.099,1.03434961015,0.5973744395,26.6482262065
4277,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.169,-0.114,0.055,-0.0156942629573,-0.0012760195,189.291538417,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.193,-0.093,0.1,1.04935700673,0.6517972085,24.7775498045
4278,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.17,-0.114,0.056,0.309277331786,0.025935365,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.073,0.151,8.27099771969e-05,1.495350128,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.194,-0.093,0.101,1.02967514938,0.679008593,23.3384789536
4279,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.086,0.138,0.080609352616,1.495350128,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937
4280,QChem B3LYP/def2-SVP DFT,-0.186,-0.109,0.077,2.45283902135,0.461317517,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.086,0.139,0.0639396744917,1.5225615125,0.646313400786,QChem PBE0/def2-SVP DFT,-0.194,-0.108,0.086,2.39494875276,0.679008593,54.2835874937
4281,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.087,0.137,0.0985635297408,1.495350128,1.01442733419,QChem PBE0/def2-SVP DFT,-0.194,-0.109,0.085,2.52923962438,0.679008593,57.3274063941
4282,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.086,0.138,0.080609352616,1.495350128,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937
4283,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.085,0.139,0.0627969376938,1.495350128,0.646313400786,QChem PBE0/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937
4284,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.224,-0.085,0.139,0.0627969376938,1.495350128,0.646313400786,QChem PBE0/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937
4285,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.087,0.137,0.0985635297408,1.495350128,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.108,0.085,2.42787991757,0.6517972085,57.3274063941
4286,QChem B3LYP/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.085,0.14,0.0477643686275,1.5225615125,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031
4287,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.086,0.138,0.080609352616,1.495350128,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.108,0.085,2.42787991757,0.6517972085,57.3274063941
4288,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.225,-0.086,0.139,0.0639396744917,1.5225615125,0.646313400786,QChem PBE0/def2-SVP DFT,-0.194,-0.108,0.086,2.39494875276,0.679008593,54.2835874937
4289,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.087,0.137,0.0985635297408,1.495350128,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
4290,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.086,0.138,0.080609352616,1.495350128,0.829640850935,QChem PBE0/def2-SVP DFT,-0.194,-0.108,0.086,2.39494875276,0.679008593,54.2835874937
4291,QChem B3LYP/def2-SVP DFT,-0.184,-0.108,0.076,2.25984511662,0.406894748,85.4759975271,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.108,0.085,2.42787991757,0.6517972085,57.3274063941
4292,QChem B3LYP/def2-SVP DFT,-0.186,-0.108,0.078,2.35919225356,0.461317517,78.706567914,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.086,0.139,0.0639396744917,1.5225615125,0.646313400786,QChem PBE0/def2-SVP DFT,-0.194,-0.108,0.086,2.39494875276,0.679008593,54.2835874937
4293,QChem B3LYP/def2-SVP DFT,-0.184,-0.109,0.075,2.35860161144,0.406894748,89.2113463989,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.087,0.136,0.114929246783,1.4681387435,1.20478915075,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
4294,QChem B3LYP/def2-SVP DFT,-0.184,-0.108,0.076,2.25984511662,0.406894748,85.4759975271,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.223,-0.086,0.137,0.0967699363507,1.4681387435,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941
4295,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.166,-0.125,0.041,-1.54064096781,-0.082910173,285.983652168,QChem M06-2X/def2-SVP DFT,-0.223,-0.083,0.14,0.0460570686735,1.4681387435,0.482810583092,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4296,QChem B3LYP/def2-SVP DFT,-0.185,-0.108,0.077,2.30815527693,0.4341061325,81.8307794649,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.085,0.14,0.0477643686275,1.5225615125,0.482810583092,QChem PBE0/def2-SVP DFT,-0.194,-0.107,0.087,2.28324152785,0.679008593,51.7516465031
4297,QChem B3LYP/def2-SVP DFT,-0.184,-0.108,0.076,2.25984511662,0.406894748,85.4759975271,QChem BP86/def2-SVP DFT,-0.168,-0.127,0.041,-0.529354361243,-0.028487404,285.983652168,QChem M06-2X/def2-SVP DFT,-0.224,-0.086,0.138,0.080609352616,1.495350128,0.829640850935,QChem PBE0/def2-SVP DFT,-0.193,-0.108,0.085,2.42787991757,0.6517972085,57.3274063941
4298,QChem B3LYP/def2-SVP DFT,-0.185,-0.109,0.076,2.41097391511,0.4341061325,85.4759975271,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.087,0.137,0.0985635297408,1.495350128,1.01442733419,QChem PBE0/def2-SVP DFT,-0.193,-0.109,0.084,2.53674253398,0.6517972085,59.8978842035
4299,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.118,0.049,-0.829419123719,-0.0556987885,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.072,0.151,8.12048761845e-05,1.4681387435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
4300,QChem B3LYP/def2-SVP DFT,-0.177,-0.097,0.08,1.01095766565,0.2164150565,71.8940723722,QChem BP86/def2-SVP DFT,-0.163,-0.118,0.045,-2.69794608084,-0.1645443265,252.346880717,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.186,-0.096,0.09,1.34298826075,0.461317517,44.8043166441
4301,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.166,-0.119,0.047,-1.27472823453,-0.082910173,236.623226078,QChem M06-2X/def2-SVP DFT,-0.221,-0.073,0.148,0.00155562974558,1.4137159745,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
4302,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.118,0.048,-1.25078156553,-0.082910173,232.178091878,QChem M06-2X/def2-SVP DFT,-0.221,-0.072,0.149,0.000721397659516,1.4137159745,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
4303,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.165,-0.118,0.047,-1.69309812652,-0.1101215575,236.623226078,QChem M06-2X/def2-SVP DFT,-0.221,-0.073,0.148,0.00155562974558,1.4137159745,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
4304,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.076,0.139,0.0525123065127,1.2504476675,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
4305,QChem B3LYP/def2-SVP DFT,-0.183,-0.096,0.087,1.27672732262,0.3796833635,51.7516465031,QChem BP86/def2-SVP DFT,-0.167,-0.118,0.049,-0.829419123719,-0.0556987885,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.072,0.151,8.12048761845e-05,1.4681387435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.192,-0.095,0.097,1.22040876333,0.624585824,30.0718939897
4306,QChem B3LYP/def2-SVP DFT,-0.182,-0.097,0.085,1.3129231426,0.352471979,57.3274063941,QChem BP86/def2-SVP DFT,-0.167,-0.118,0.049,-0.829419123719,-0.0556987885,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.073,0.15,0.0002825328701,1.4681387435,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
4307,QChem B3LYP/def2-SVP DFT,-0.178,-0.097,0.081,1.08866227868,0.243626441,68.7727422076,QChem BP86/def2-SVP DFT,-0.163,-0.118,0.045,-2.69794608084,-0.1645443265,252.346880717,QChem M06-2X/def2-SVP DFT,-0.217,-0.074,0.143,0.0184534018674,1.3048704365,0.217648979454,QChem PBE0/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477
4308,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.118,0.049,-0.829419123719,-0.0556987885,229.179560794,QChem M06-2X/def2-SVP DFT,-0.222,-0.072,0.15,0.000277296232489,1.440927359,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
4309,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.076,0.139,0.0525123065127,1.2504476675,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
4310,QChem B3LYP/def2-SVP DFT,-0.176,-0.098,0.078,0.967593513965,0.189203672,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.076,0.139,0.0525123065127,1.2504476675,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
4311,QChem B3LYP/def2-SVP DFT,-0.177,-0.098,0.079,1.05498382445,0.2164150565,75.0249847282,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.215,-0.076,0.139,0.0525123065127,1.2504476675,0.646313400786,QChem PBE0/def2-SVP DFT,-0.185,-0.098,0.087,1.45972990539,0.4341061325,51.7516465031
4312,QChem B3LYP/def2-SVP DFT,-0.183,-0.097,0.086,1.33919100175,0.3796833635,54.2835874937,QChem BP86/def2-SVP DFT,-0.167,-0.118,0.049,-0.829419123719,-0.0556987885,229.179560794,QChem M06-2X/def2-SVP DFT,-0.223,-0.072,0.151,8.12048761845e-05,1.4681387435,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.192,-0.096,0.096,1.29908444887,0.624585824,32.0105287702
4313,QChem B3LYP/def2-SVP DFT,-0.181,-0.096,0.085,1.21156343578,0.3252605945,57.3274063941,QChem BP86/def2-SVP DFT,-0.166,-0.118,0.048,-1.25078156553,-0.082910173,232.178091878,QChem M06-2X/def2-SVP DFT,-0.221,-0.072,0.149,0.000721397659516,1.4137159745,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839
4314,QChem B3LYP/def2-SVP DFT,-0.182,-0.096,0.086,1.24321302439,0.352471979,54.2835874937,QChem BP86/def2-SVP DFT,-0.166,-0.118,0.048,-1.25078156553,-0.082910173,232.178091878,QChem M06-2X/def2-SVP DFT,-0.222,-0.072,0.15,0.000277296232489,1.440927359,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909
4315,QChem B3LYP/def2-SVP DFT,-0.187,-0.095,0.092,1.28023719526,0.4885289015,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4316,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4317,QChem B3LYP/def2-SVP DFT,-0.187,-0.095,0.092,1.28023719526,0.4885289015,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.071,0.157,1.25188623665e-10,1.604195666,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4318,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4319,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.118,0.055,1.32303958484,0.1075695185,189.291538417,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4320,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
4321,QChem B3LYP/def2-SVP DFT,-0.19,-0.098,0.092,1.4941673832,0.570163055,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.074,0.156,5.34954923067e-09,1.658618435,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4322,QChem B3LYP/def2-SVP DFT,-0.187,-0.095,0.092,1.28023719526,0.4885289015,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4323,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.118,0.055,1.32303958484,0.1075695185,189.291538417,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4324,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.23,-0.072,0.158,1.3255935819100001e-12,1.658618435,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4325,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.118,0.055,1.32303958484,0.1075695185,189.291538417,QChem M06-2X/def2-SVP DFT,-0.23,-0.073,0.157,1.2943568136e-10,1.658618435,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4326,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4327,QChem B3LYP/def2-SVP DFT,-0.187,-0.095,0.092,1.28023719526,0.4885289015,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4328,QChem B3LYP/def2-SVP DFT,-0.188,-0.095,0.093,1.26984607355,0.515740286,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4329,QChem B3LYP/def2-SVP DFT,-0.187,-0.096,0.091,1.34472387124,0.4885289015,42.3633640477,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.073,0.155,4.87775102682e-08,1.604195666,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.197,-0.096,0.101,1.153468368,0.7606427465,23.3384789536
4330,QChem B3LYP/def2-SVP DFT,-0.19,-0.097,0.093,1.40384479617,0.570163055,37.8937522075,QChem BP86/def2-SVP DFT,-0.173,-0.118,0.055,1.32303958484,0.1075695185,189.291538417,QChem M06-2X/def2-SVP DFT,-0.23,-0.074,0.156,5.34954923067e-09,1.658618435,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4331,QChem B3LYP/def2-SVP DFT,-0.19,-0.096,0.094,1.33486747453,0.570163055,36.0318586839,QChem BP86/def2-SVP DFT,-0.173,-0.117,0.056,1.28275864493,0.1075695185,183.528414492,QChem M06-2X/def2-SVP DFT,-0.231,-0.072,0.159,1.9737118920699998e-14,1.6858298195,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.199,-0.096,0.103,1.06999222146,0.8150655155,20.2039222554
4332,QChem B3LYP/def2-SVP DFT,-0.188,-0.096,0.092,1.35154725791,0.515740286,40.3318149771,QChem BP86/def2-SVP DFT,-0.171,-0.117,0.054,0.675780411381,0.0531467495,195.693534923,QChem M06-2X/def2-SVP DFT,-0.228,-0.072,0.156,5.17401923782e-09,1.604195666,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991
4333,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.118,0.055,1.32303958484,0.1075695185,189.291538417,QChem M06-2X/def2-SVP DFT,-0.23,-0.074,0.156,5.34954923067e-09,1.658618435,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991
4334,QChem B3LYP/def2-SVP DFT,-0.19,-0.098,0.092,1.4941673832,0.570163055,40.3318149771,QChem BP86/def2-SVP DFT,-0.173,-0.119,0.054,1.36778587868,0.1075695185,195.693534923,QChem M06-2X/def2-SVP DFT,-0.23,-0.075,0.155,5.04323004101e-08,1.658618435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.098,0.101,1.23599718041,0.8150655155,23.3384789536
4335,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.075,0.156,5.43731422709e-09,1.6858298195,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4336,QChem B3LYP/def2-SVP DFT,-0.192,-0.1,0.092,1.6367875085,0.624585824,40.3318149771,QChem BP86/def2-SVP DFT,-0.174,-0.121,0.053,1.77444689107,0.134780903,202.619962665,QChem M06-2X/def2-SVP DFT,-0.232,-0.075,0.157,1.33682739055e-10,1.713041204,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4337,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.075,0.157,1.33682739055e-10,1.713041204,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4338,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.075,0.156,5.43731422709e-09,1.6858298195,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
4339,QChem B3LYP/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.075,0.157,1.33682739055e-10,1.713041204,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4340,QChem B3LYP/def2-SVP DFT,-0.192,-0.1,0.092,1.6367875085,0.624585824,40.3318149771,QChem BP86/def2-SVP DFT,-0.174,-0.121,0.053,1.77444689107,0.134780903,202.619962665,QChem M06-2X/def2-SVP DFT,-0.233,-0.075,0.158,1.3908368637100002e-12,1.7402525885,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4341,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.075,0.156,5.43731422709e-09,1.6858298195,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
4342,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.076,0.156,5.52507922351e-09,1.713041204,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.2,-0.1,0.1,1.35601864367,0.8422769,24.7775498045
4343,QChem B3LYP/def2-SVP DFT,-0.191,-0.1,0.091,1.64433192468,0.5973744395,42.3633640477,QChem BP86/def2-SVP DFT,-0.173,-0.121,0.052,1.46786132789,0.1075695185,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.075,0.156,5.43731422709e-09,1.6858298195,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
4344,QChem B3LYP/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.076,0.156,5.52507922351e-09,1.713041204,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4345,QChem B3LYP/def2-SVP DFT,-0.192,-0.101,0.091,1.71923393804,0.624585824,42.3633640477,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.076,0.156,5.52507922351e-09,1.713041204,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.2,-0.1,0.1,1.35601864367,0.8422769,24.7775498045
4346,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.231,-0.076,0.155,5.1259695481e-08,1.6858298195,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.1,0.099,1.41128016611,0.8150655155,26.6482262065
4347,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.122,0.052,1.83917970453,0.134780903,210.011652048,QChem M06-2X/def2-SVP DFT,-0.232,-0.075,0.157,1.33682739055e-10,1.713041204,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.2,-0.099,0.101,1.27726158662,0.8422769,23.3384789536
4348,QChem B3LYP/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.076,0.157,1.35806267902e-10,1.7402525885,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.201,-0.1,0.101,1.31852599283,0.8694882845,23.3384789536
4349,QChem B3LYP/def2-SVP DFT,-0.191,-0.101,0.09,1.73907738154,0.5973744395,44.8043166441,QChem BP86/def2-SVP DFT,-0.173,-0.122,0.051,1.51875539362,0.1075695185,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.075,0.156,5.43731422709e-09,1.6858298195,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.099,0.1,1.31220983839,0.8150655155,24.7775498045
4350,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.174,-0.134,0.04,2.52878168118,0.134780903,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4351,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941
4352,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4353,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4354,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4355,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.114,0.084,3.06626517974,0.787854131,59.8978842035
4356,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4357,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941
4358,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4359,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4360,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4361,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.113,0.085,2.93467845165,0.787854131,57.3274063941
4362,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4363,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4364,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4365,QChem B3LYP/def2-SVP DFT,-0.188,-0.115,0.073,3.25675752493,0.515740286,97.1856079409,QChem BP86/def2-SVP DFT,-0.173,-0.134,0.039,2.05212567918,0.1075695185,293.604236249,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4366,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.133,0.04,2.018237167,0.1075695185,288.755697568,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4367,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.174,-0.133,0.041,2.50450545846,0.134780903,285.983652168,QChem M06-2X/def2-SVP DFT,-0.228,-0.09,0.138,0.086476853604,1.604195666,0.829640850935,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4368,QChem B3LYP/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597,QChem BP86/def2-SVP DFT,-0.178,-0.112,0.066,2.03626167446,0.243626441,128.634289942,QChem M06-2X/def2-SVP DFT,-0.242,-0.067,0.175,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
4369,QChem B3LYP/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.239,-0.07,0.169,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
4370,QChem B3LYP/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.243,-0.068,0.175,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4371,QChem B3LYP/def2-SVP DFT,-0.198,-0.091,0.107,0.793262972299,0.787854131,15.4959766597,QChem BP86/def2-SVP DFT,-0.178,-0.112,0.066,2.03626167446,0.243626441,128.634289942,QChem M06-2X/def2-SVP DFT,-0.242,-0.067,0.175,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
4372,QChem B3LYP/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991,QChem BP86/def2-SVP DFT,-0.176,-0.113,0.063,1.76800038279,0.189203672,143.813740162,QChem M06-2X/def2-SVP DFT,-0.239,-0.07,0.169,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
4373,QChem B3LYP/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.114,0.063,2.02227524809,0.2164150565,143.813740162,QChem M06-2X/def2-SVP DFT,-0.239,-0.071,0.168,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
4374,QChem B3LYP/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.114,0.063,2.02227524809,0.2164150565,143.813740162,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
4375,QChem B3LYP/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.114,0.063,2.02227524809,0.2164150565,143.813740162,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
4376,QChem B3LYP/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597,QChem BP86/def2-SVP DFT,-0.178,-0.112,0.066,2.03626167446,0.243626441,128.634289942,QChem M06-2X/def2-SVP DFT,-0.242,-0.068,0.174,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.091,0.117,0.492905711938,1.059967976,7.15679691564
4377,QChem B3LYP/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.238,-0.07,0.168,0.0,1.876309511,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
4378,QChem B3LYP/def2-SVP DFT,-0.196,-0.094,0.102,1.02562750099,0.733431362,21.5217591991,QChem BP86/def2-SVP DFT,-0.176,-0.114,0.062,1.82542865623,0.189203672,148.485104985,QChem M06-2X/def2-SVP DFT,-0.239,-0.07,0.169,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.206,-0.093,0.113,0.638939487788,1.005545207,9.7792537715
4379,QChem B3LYP/def2-SVP DFT,-0.197,-0.095,0.102,1.0636797929,0.7606427465,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.114,0.063,2.02227524809,0.2164150565,143.813740162,QChem M06-2X/def2-SVP DFT,-0.24,-0.071,0.169,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.094,0.113,0.656230036192,1.0327565915,9.7792537715
4380,QChem B3LYP/def2-SVP DFT,-0.199,-0.092,0.107,0.820661170645,0.8150655155,15.4959766597,QChem BP86/def2-SVP DFT,-0.178,-0.112,0.066,2.03626167446,0.243626441,128.634289942,QChem M06-2X/def2-SVP DFT,-0.242,-0.067,0.175,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.091,0.118,0.47718675441,1.0871793605,6.75514644285
4381,QChem B3LYP/def2-SVP DFT,-0.2,-0.092,0.108,0.788270150585,0.8422769,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.243,-0.068,0.175,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.091,0.119,0.459528029172,1.114390745,6.34632190602
4382,QChem B3LYP/def2-SVP DFT,-0.2,-0.093,0.107,0.848059368991,0.8422769,15.4959766597,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.243,-0.069,0.174,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4383,QChem B3LYP/def2-SVP DFT,-0.2,-0.092,0.108,0.788270150585,0.8422769,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.243,-0.068,0.175,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4384,QChem B3LYP/def2-SVP DFT,-0.181,-0.112,0.069,2.41391194375,0.3252605945,114.218791119,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.22,-0.092,0.128,0.273298657579,1.38650459,3.0336381277,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
4385,QChem B3LYP/def2-SVP DFT,-0.182,-0.113,0.069,2.61586043416,0.352471979,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.221,-0.093,0.128,0.278662386563,1.4137159745,3.0336381277,QChem PBE0/def2-SVP DFT,-0.191,-0.113,0.078,3.05499162336,0.5973744395,78.706567914
4386,QChem B3LYP/def2-SVP DFT,-0.182,-0.112,0.07,2.50873012046,0.352471979,109.541058789,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.221,-0.092,0.129,0.25319704311,1.4137159745,2.75641148873,QChem PBE0/def2-SVP DFT,-0.191,-0.112,0.079,2.91209115023,0.5973744395,75.0249847282
4387,QChem B3LYP/def2-SVP DFT,-0.182,-0.114,0.068,2.72856743418,0.352471979,119.140023584,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
4388,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
4389,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.129,0.038,-1.09283749185,-0.0556987885,301.965567514,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722
4390,QChem B3LYP/def2-SVP DFT,-0.182,-0.113,0.069,2.61586043416,0.352471979,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.092,0.128,0.273298657579,1.38650459,3.0336381277,QChem PBE0/def2-SVP DFT,-0.191,-0.112,0.079,2.91209115023,0.5973744395,75.0249847282
4391,QChem B3LYP/def2-SVP DFT,-0.182,-0.113,0.069,2.61586043416,0.352471979,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.093,0.127,0.296758181258,1.38650459,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.113,0.078,3.05499162336,0.5973744395,78.706567914
4392,QChem B3LYP/def2-SVP DFT,-0.182,-0.114,0.068,2.72856743418,0.352471979,119.140023584,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
4393,QChem B3LYP/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem BP86/def2-SVP DFT,-0.164,-0.129,0.035,-2.95048320523,-0.137332942,330.648083889,QChem M06-2X/def2-SVP DFT,-0.218,-0.092,0.126,0.311777898648,1.332081821,3.60215180532,QChem PBE0/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271
4394,QChem B3LYP/def2-SVP DFT,-0.182,-0.114,0.068,2.72856743418,0.352471979,119.140023584,QChem BP86/def2-SVP DFT,-0.167,-0.132,0.035,-1.19664180806,-0.0556987885,330.648083889,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
4395,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.166,-0.129,0.037,-1.67578817867,-0.082910173,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282
4396,QChem B3LYP/def2-SVP DFT,-0.182,-0.113,0.069,2.61586043416,0.352471979,114.218791119,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.22,-0.093,0.127,0.296758181258,1.38650459,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.113,0.078,3.05499162336,0.5973744395,78.706567914
4397,QChem B3LYP/def2-SVP DFT,-0.182,-0.111,0.071,2.40994929115,0.352471979,105.227897902,QChem BP86/def2-SVP DFT,-0.167,-0.129,0.038,-1.09283749185,-0.0556987885,301.965567514,QChem M06-2X/def2-SVP DFT,-0.22,-0.091,0.129,0.24832347429,1.38650459,2.75641148873,QChem PBE0/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722
4398,QChem B3LYP/def2-SVP DFT,-0.181,-0.113,0.068,2.51791778822,0.3252605945,119.140023584,QChem BP86/def2-SVP DFT,-0.166,-0.13,0.036,-1.72911819152,-0.082910173,320.970002597,QChem M06-2X/def2-SVP DFT,-0.22,-0.092,0.128,0.273298657579,1.38650459,3.0336381277,QChem PBE0/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914
4399,QChem B3LYP/def2-SVP DFT,-0.183,-0.114,0.069,2.81780892458,0.3796833635,114.218791119,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.191,-0.114,0.077,3.17625774346,0.5973744395,81.8307794649
4400,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4401,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4402,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.124,0.047,0.817121225413,0.0531467495,236.623226078,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
4403,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.082,0.146,0.006608397031,1.604195666,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.197,-0.105,0.092,1.99333782174,0.7606427465,40.3318149771
4404,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.124,0.047,0.817121225413,0.0531467495,236.623226078,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
4405,QChem B3LYP/def2-SVP DFT,-0.189,-0.105,0.084,2.11312441737,0.5429516705,59.8978842035,QChem BP86/def2-SVP DFT,-0.171,-0.124,0.047,0.817121225413,0.0531467495,236.623226078,QChem M06-2X/def2-SVP DFT,-0.229,-0.081,0.148,0.00179517341579,1.6314070505,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.197,-0.104,0.093,1.87284032533,0.7606427465,37.8937522075
4406,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.171,-0.125,0.046,0.842233719893,0.0531467495,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
4407,QChem B3LYP/def2-SVP DFT,-0.188,-0.104,0.084,2.00721988821,0.515740286,59.8978842035,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4408,QChem B3LYP/def2-SVP DFT,-0.187,-0.105,0.082,2.08493620804,0.4885289015,65.6825638976,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.195,-0.104,0.091,1.94393997812,0.7062199775,42.3633640477
4409,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4410,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4411,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4412,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4413,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4414,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4415,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4416,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4417,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.17,-0.125,0.045,0.425248429072,0.025935365,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.105,0.091,2.01884199148,0.733431362,42.3633640477
4418,QChem B3LYP/def2-SVP DFT,-0.188,-0.105,0.083,2.0958941337,0.515740286,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.124,0.046,0.411006113191,0.025935365,243.895341003,QChem M06-2X/def2-SVP DFT,-0.228,-0.081,0.147,0.00319781902951,1.604195666,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.196,-0.104,0.092,1.92202775909,0.733431362,40.3318149771
4419,QChem B3LYP/def2-SVP DFT,-0.187,-0.104,0.083,1.98531099197,0.4885289015,62.5440316034,QChem BP86/def2-SVP DFT,-0.17,-0.123,0.047,0.398751333425,0.025935365,236.623226078,QChem M06-2X/def2-SVP DFT,-0.227,-0.081,0.146,0.00649630120856,1.5769842815,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.196,-0.103,0.093,1.80584096402,0.733431362,37.8937522075
4420,QChem B3LYP/def2-SVP DFT,-0.194,-0.068,0.126,0.158924075798,0.679008593,3.60215180532,QChem BP86/def2-SVP DFT,-0.174,-0.091,0.083,0.547730149459,0.134780903,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.237,-0.041,0.196,0.0,1.8490981265,0.0,QChem PBE0/def2-SVP DFT,-0.204,-0.066,0.138,0.0512718476764,0.951122438,0.829640850935
4421,QChem B3LYP/def2-SVP DFT,-0.193,-0.065,0.128,0.128477975033,0.6517972085,3.0336381277,QChem BP86/def2-SVP DFT,-0.173,-0.089,0.084,0.418651950914,0.1075695185,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.236,-0.039,0.197,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.064,0.138,0.0483380971825,0.896699669,0.829640850935
4422,QChem B3LYP/def2-SVP DFT,-0.193,-0.067,0.126,0.152555166512,0.6517972085,3.60215180532,QChem BP86/def2-SVP DFT,-0.173,-0.09,0.083,0.437147007727,0.1075695185,62.5440316034,QChem M06-2X/def2-SVP DFT,-0.236,-0.04,0.196,0.0,1.821886742,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.065,0.137,0.0591044751588,0.896699669,1.01442733419
4423,QChem B3LYP/def2-SVP DFT,-0.192,-0.065,0.127,0.133682177835,0.624585824,3.29404081726,QChem BP86/def2-SVP DFT,-0.172,-0.088,0.084,0.31274742176,0.080358134,59.8978842035,QChem M06-2X/def2-SVP DFT,-0.235,-0.038,0.197,0.0,1.7946753575,0.0,QChem PBE0/def2-SVP DFT,-0.201,-0.063,0.138,0.0468712219355,0.8694882845,0.829640850935
4424,QChem B3LYP/def2-SVP DFT,-0.173,-0.105,0.068,0.832720620578,0.1075695185,119.140023584,QChem BP86/def2-SVP DFT,-0.159,-0.123,0.036,-5.70163311664,-0.2733898645,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.084,0.129,0.214208492546,1.1960248985,2.75641148873,QChem PBE0/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649
4425,QChem B3LYP/def2-SVP DFT,-0.173,-0.105,0.068,0.832720620578,0.1075695185,119.140023584,QChem BP86/def2-SVP DFT,-0.158,-0.123,0.035,-6.45816599957,-0.300601249,330.648083889,QChem M06-2X/def2-SVP DFT,-0.212,-0.084,0.128,0.230388825714,1.168813514,3.0336381277,QChem PBE0/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649
4426,QChem B3LYP/def2-SVP DFT,-0.173,-0.105,0.068,0.832720620578,0.1075695185,119.140023584,QChem BP86/def2-SVP DFT,-0.159,-0.124,0.035,-5.87355220051,-0.2733898645,330.648083889,QChem M06-2X/def2-SVP DFT,-0.213,-0.085,0.128,0.235752554697,1.1960248985,3.0336381277,QChem PBE0/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649
4427,QChem B3LYP/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722
4428,QChem B3LYP/def2-SVP DFT,-0.172,-0.104,0.068,0.622070974622,0.080358134,119.140023584,QChem BP86/def2-SVP DFT,-0.158,-0.122,0.036,-6.2691352488,-0.300601249,320.970002597,QChem M06-2X/def2-SVP DFT,-0.212,-0.083,0.129,0.209334923726,1.168813514,2.75641148873,QChem PBE0/def2-SVP DFT,-0.181,-0.104,0.077,1.72942029925,0.3252605945,81.8307794649
4429,QChem B3LYP/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.215,-0.084,0.131,0.181697588991,1.2504476675,2.23630601004,QChem PBE0/def2-SVP DFT,-0.184,-0.105,0.079,1.98353748734,0.406894748,75.0249847282
4430,QChem B3LYP/def2-SVP DFT,-0.174,-0.104,0.07,0.959307210683,0.134780903,109.541058789,QChem BP86/def2-SVP DFT,-0.159,-0.123,0.036,-5.70163311664,-0.2733898645,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.083,0.13,0.191409179985,1.1960248985,2.46303242457,QChem PBE0/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282
4431,QChem B3LYP/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem BP86/def2-SVP DFT,-0.16,-0.124,0.036,-5.13413098448,-0.24617848,320.970002597,QChem M06-2X/def2-SVP DFT,-0.214,-0.084,0.13,0.195764029788,1.223236283,2.46303242457,QChem PBE0/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914
4432,QChem B3LYP/def2-SVP DFT,-0.176,-0.105,0.071,1.29363830995,0.189203672,105.227897902,QChem BP86/def2-SVP DFT,-0.161,-0.123,0.038,-4.296241586,-0.2189670955,301.965567514,QChem M06-2X/def2-SVP DFT,-0.216,-0.083,0.133,0.15041663529,1.277659052,1.81187603421,QChem PBE0/def2-SVP DFT,-0.185,-0.104,0.081,1.93983448372,0.4341061325,68.7727422076
4433,QChem B3LYP/def2-SVP DFT,-0.175,-0.104,0.071,1.10758647975,0.1619922875,105.227897902,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722
4434,QChem B3LYP/def2-SVP DFT,-0.174,-0.106,0.068,1.04337026653,0.134780903,119.140023584,QChem BP86/def2-SVP DFT,-0.159,-0.124,0.035,-5.87355220051,-0.2733898645,330.648083889,QChem M06-2X/def2-SVP DFT,-0.213,-0.084,0.129,0.214208492546,1.1960248985,2.75641148873,QChem PBE0/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271
4435,QChem B3LYP/def2-SVP DFT,-0.173,-0.105,0.068,0.832720620578,0.1075695185,119.140023584,QChem BP86/def2-SVP DFT,-0.158,-0.123,0.035,-6.45816599957,-0.300601249,330.648083889,QChem M06-2X/def2-SVP DFT,-0.212,-0.084,0.128,0.230388825714,1.168813514,3.0336381277,QChem PBE0/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649
4436,QChem B3LYP/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.214,-0.083,0.131,0.177743610679,1.223236283,2.23630601004,QChem PBE0/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914
4437,QChem B3LYP/def2-SVP DFT,-0.174,-0.105,0.069,1.00027251085,0.134780903,114.218791119,QChem BP86/def2-SVP DFT,-0.159,-0.123,0.036,-5.70163311664,-0.2733898645,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.083,0.13,0.191409179985,1.1960248985,2.46303242457,QChem PBE0/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914
4438,QChem B3LYP/def2-SVP DFT,-0.175,-0.105,0.07,1.1529850744,0.1619922875,109.541058789,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.214,-0.084,0.13,0.195764029788,1.223236283,2.46303242457,QChem PBE0/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914
4439,QChem B3LYP/def2-SVP DFT,-0.172,-0.106,0.066,0.671643799514,0.080358134,128.634289942,QChem BP86/def2-SVP DFT,-0.158,-0.124,0.034,-6.5993938064,-0.300601249,337.878728583,QChem M06-2X/def2-SVP DFT,-0.212,-0.085,0.127,0.250165037423,1.168813514,3.29404081726,QChem PBE0/def2-SVP DFT,-0.181,-0.106,0.075,1.88540197703,0.3252605945,89.2113463989
4440,QChem B3LYP/def2-SVP DFT,-0.173,-0.105,0.068,0.832720620578,0.1075695185,119.140023584,QChem BP86/def2-SVP DFT,-0.159,-0.123,0.036,-5.70163311664,-0.2733898645,320.970002597,QChem M06-2X/def2-SVP DFT,-0.213,-0.084,0.129,0.214208492546,1.1960248985,2.75641148873,QChem PBE0/def2-SVP DFT,-0.182,-0.104,0.078,1.80255275772,0.352471979,78.706567914
4441,QChem B3LYP/def2-SVP DFT,-0.175,-0.104,0.071,1.10758647975,0.1619922875,105.227897902,QChem BP86/def2-SVP DFT,-0.16,-0.123,0.037,-4.97578248483,-0.24617848,311.070543761,QChem M06-2X/def2-SVP DFT,-0.215,-0.083,0.132,0.163845630249,1.2504476675,2.01658684455,QChem PBE0/def2-SVP DFT,-0.184,-0.104,0.08,1.90076130217,0.406894748,71.8940723722
4442,QChem B3LYP/def2-SVP DFT,-0.19,-0.112,0.078,2.9158317494,0.570163055,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.235,-0.089,0.146,0.0073930677881,1.7946753575,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.199,-0.111,0.088,2.6102987215,0.8150655155,49.2884633879
4443,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.128,0.041,-0.0237110579594,-0.0012760195,285.983652168,QChem M06-2X/def2-SVP DFT,-0.237,-0.086,0.151,0.000102276290358,1.8490981265,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
4444,QChem B3LYP/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.236,-0.088,0.148,0.00200477412723,1.821886742,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4445,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.13,0.037,-1.12578912765,-0.0556987885,311.070543761,QChem M06-2X/def2-SVP DFT,-0.235,-0.088,0.147,0.00357752307381,1.7946753575,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4446,QChem B3LYP/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.236,-0.087,0.149,0.000929680965123,1.821886742,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4447,QChem B3LYP/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.236,-0.088,0.148,0.00200477412723,1.821886742,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4448,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.236,-0.088,0.148,0.00200477412723,1.821886742,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4449,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.169,-0.13,0.039,-0.0243428846721,-0.0012760195,293.604236249,QChem M06-2X/def2-SVP DFT,-0.236,-0.087,0.149,0.000929680965123,1.821886742,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4450,QChem B3LYP/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.236,-0.088,0.148,0.00200477412723,1.821886742,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
4451,QChem B3LYP/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.236,-0.087,0.149,0.000929680965123,1.821886742,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4452,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.234,-0.088,0.146,0.00728097196566,1.767463973,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4453,QChem B3LYP/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.131,0.037,-0.57579007662,-0.028487404,311.070543761,QChem M06-2X/def2-SVP DFT,-0.235,-0.088,0.147,0.00357752307381,1.7946753575,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
4454,QChem B3LYP/def2-SVP DFT,-0.182,-0.109,0.073,2.22576323994,0.352471979,97.1856079409,QChem BP86/def2-SVP DFT,-0.161,-0.129,0.032,-4.81658530881,-0.2189670955,338.538438107,QChem M06-2X/def2-SVP DFT,-0.226,-0.087,0.139,0.0650824112896,1.549772897,0.646313400786,QChem PBE0/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035
4455,QChem B3LYP/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722,QChem BP86/def2-SVP DFT,-0.168,-0.13,0.038,-0.558936809489,-0.028487404,301.965567514,QChem M06-2X/def2-SVP DFT,-0.236,-0.087,0.149,0.000929680965123,1.821886742,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4456,QChem B3LYP/def2-SVP DFT,-0.191,-0.112,0.079,2.91209115023,0.5973744395,75.0249847282,QChem BP86/def2-SVP DFT,-0.168,-0.132,0.036,-0.594113927195,-0.028487404,320.970002597,QChem M06-2X/def2-SVP DFT,-0.236,-0.089,0.147,0.00363176650871,1.821886742,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.111,0.088,2.6102987215,0.8150655155,49.2884633879
4457,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.169,-0.129,0.04,-0.02394088973,-0.0012760195,288.755697568,QChem M06-2X/def2-SVP DFT,-0.237,-0.086,0.151,0.000102276290358,1.8490981265,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4458,QChem B3LYP/def2-SVP DFT,-0.19,-0.111,0.079,2.77944062696,0.570163055,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.131,0.036,-1.16161605936,-0.0556987885,320.970002597,QChem M06-2X/def2-SVP DFT,-0.235,-0.088,0.147,0.00357752307381,1.7946753575,0.0306792070967,QChem PBE0/def2-SVP DFT,-0.199,-0.111,0.088,2.6102987215,0.8150655155,49.2884633879
4459,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.229,-0.072,0.157,1.27312152513e-10,1.6314070505,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554
4460,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.071,0.16,5.95075108997e-17,1.6858298195,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
4461,QChem B3LYP/def2-SVP DFT,-0.191,-0.096,0.095,1.31991514034,0.5973744395,34.0053274909,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.072,0.16,6.04680359426e-17,1.713041204,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.2,-0.094,0.106,0.903266393104,0.8422769,16.5047347589
4462,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.229,-0.073,0.156,5.26178423424e-09,1.6314070505,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.199,-0.095,0.104,1.00364852693,0.8150655155,18.951200208
4463,QChem B3LYP/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.229,-0.072,0.157,1.27312152513e-10,1.6314070505,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554
4464,QChem B3LYP/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.229,-0.072,0.157,1.27312152513e-10,1.6314070505,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.198,-0.095,0.103,1.03426997681,0.787854131,20.2039222554
4465,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
4466,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4467,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
4468,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4469,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4470,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4471,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4472,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4473,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
4474,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897
4475,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.23,-0.075,0.155,5.04323004101e-08,1.658618435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.098,0.101,1.23599718041,0.8150655155,23.3384789536
4476,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4477,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
4478,QChem B3LYP/def2-SVP DFT,-0.189,-0.1,0.089,1.65431705262,0.5429516705,46.8926914285,QChem BP86/def2-SVP DFT,-0.173,-0.12,0.053,1.4161976469,0.1075695185,202.619962665,QChem M06-2X/def2-SVP DFT,-0.229,-0.075,0.154,6.46807106398e-07,1.6314070505,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.198,-0.099,0.099,1.36416384661,0.787854131,26.6482262065
4479,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4480,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.12,0.052,1.09654295124,0.080358134,210.011652048,QChem M06-2X/def2-SVP DFT,-0.229,-0.076,0.153,4.96881121234e-06,1.6314070505,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4481,QChem B3LYP/def2-SVP DFT,-0.188,-0.1,0.088,1.65169079488,0.515740286,49.2884633879,QChem BP86/def2-SVP DFT,-0.172,-0.121,0.051,1.13456257066,0.080358134,217.293230097,QChem M06-2X/def2-SVP DFT,-0.228,-0.076,0.152,2.42308619738e-05,1.604195666,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.197,-0.099,0.098,1.39279039946,0.7606427465,28.1807549529
4482,QChem B3LYP/def2-SVP DFT,-0.187,-0.086,0.101,0.740824305927,0.4885289015,23.3384789536,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.228,-0.059,0.169,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.084,0.112,0.500630866411,0.733431362,10.5052340583
4483,QChem B3LYP/def2-SVP DFT,-0.183,-0.085,0.098,0.695226958976,0.3796833635,28.1807549529,QChem BP86/def2-SVP DFT,-0.166,-0.107,0.059,-0.886877288409,-0.082910173,164.627847281,QChem M06-2X/def2-SVP DFT,-0.223,-0.059,0.164,0.0,1.4681387435,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319
4484,QChem B3LYP/def2-SVP DFT,-0.183,-0.085,0.098,0.695226958976,0.3796833635,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.107,0.06,-0.580203048583,-0.0556987885,160.317836957,QChem M06-2X/def2-SVP DFT,-0.224,-0.059,0.165,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319
4485,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.107,0.062,-0.0123109796791,-0.0012760195,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.059,0.167,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.084,0.111,0.527001716098,0.7062199775,11.4846990155
4486,QChem B3LYP/def2-SVP DFT,-0.183,-0.085,0.098,0.695226958976,0.3796833635,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.107,0.06,-0.580203048583,-0.0556987885,160.317836957,QChem M06-2X/def2-SVP DFT,-0.224,-0.059,0.165,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319
4487,QChem B3LYP/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.06,0.165,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.085,0.109,0.600055878897,0.679008593,13.6007861402
4488,QChem B3LYP/def2-SVP DFT,-0.185,-0.085,0.1,0.698886564503,0.4341061325,24.7775498045,QChem BP86/def2-SVP DFT,-0.169,-0.107,0.062,-0.0123109796791,-0.0012760195,148.485104985,QChem M06-2X/def2-SVP DFT,-0.226,-0.059,0.167,0.0,1.549772897,0.0,QChem PBE0/def2-SVP DFT,-0.195,-0.084,0.111,0.527001716098,0.7062199775,11.4846990155
4489,QChem B3LYP/def2-SVP DFT,-0.184,-0.086,0.098,0.74505291901,0.406894748,28.1807549529,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.06,0.165,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.085,0.109,0.600055878897,0.679008593,13.6007861402
4490,QChem B3LYP/def2-SVP DFT,-0.183,-0.085,0.098,0.695226958976,0.3796833635,28.1807549529,QChem BP86/def2-SVP DFT,-0.167,-0.107,0.06,-0.580203048583,-0.0556987885,160.317836957,QChem M06-2X/def2-SVP DFT,-0.224,-0.059,0.165,0.0,1.495350128,0.0,QChem PBE0/def2-SVP DFT,-0.192,-0.084,0.108,0.584537414641,0.624585824,14.4034914319
4491,QChem B3LYP/def2-SVP DFT,-0.186,-0.086,0.1,0.742695369781,0.461317517,24.7775498045,QChem BP86/def2-SVP DFT,-0.17,-0.108,0.062,0.250223254023,0.025935365,148.485104985,QChem M06-2X/def2-SVP DFT,-0.228,-0.06,0.168,0.0,1.604195666,0.0,QChem PBE0/def2-SVP DFT,-0.196,-0.085,0.111,0.547307636046,0.733431362,11.4846990155
4492,QChem B3LYP/def2-SVP DFT,-0.184,-0.085,0.099,0.70453537369,0.406894748,26.6482262065,QChem BP86/def2-SVP DFT,-0.168,-0.107,0.061,-0.285414026826,-0.028487404,154.194905621,QChem M06-2X/def2-SVP DFT,-0.225,-0.059,0.166,0.0,1.5225615125,0.0,QChem PBE0/def2-SVP DFT,-0.194,-0.084,0.11,0.552824397722,0.679008593,12.5302437172
4493,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4494,QChem B3LYP/def2-SVP DFT,-0.18,-0.103,0.077,1.58473655483,0.29804921,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4495,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4496,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.22,-0.081,0.139,0.0582259905022,1.38650459,0.646313400786,QChem PBE0/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031
4497,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4498,QChem B3LYP/def2-SVP DFT,-0.178,-0.103,0.075,1.41220234263,0.243626441,89.2113463989,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.218,-0.082,0.136,0.104278400811,1.332081821,1.20478915075,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
4499,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4500,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4501,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.161,-0.119,0.042,-3.95753356596,-0.2189670955,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.102,0.085,1.81972167667,0.4885289015,57.3274063941
4502,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4503,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4504,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.12,0.041,-4.06885748423,-0.2189670955,285.983652168,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
4505,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.161,-0.12,0.041,-4.06885748423,-0.2189670955,285.983652168,QChem M06-2X/def2-SVP DFT,-0.218,-0.083,0.135,0.119674932076,1.332081821,1.38267425144,QChem PBE0/def2-SVP DFT,-0.187,-0.103,0.084,1.90131535906,0.4885289015,59.8978842035
4506,QChem B3LYP/def2-SVP DFT,-0.179,-0.102,0.077,1.4400528104,0.2708378255,81.8307794649,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.219,-0.082,0.137,0.0895955627903,1.3592932055,1.01442733419,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4507,QChem B3LYP/def2-SVP DFT,-0.18,-0.102,0.078,1.5242330098,0.29804921,78.706567914,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.22,-0.082,0.138,0.0747418516281,1.38650459,0.829640850935,QChem PBE0/def2-SVP DFT,-0.188,-0.102,0.086,1.81908088858,0.515740286,54.2835874937
4508,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.12,0.042,-3.46572466066,-0.191755711,278.159141026,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4509,QChem B3LYP/def2-SVP DFT,-0.18,-0.101,0.079,1.45293539426,0.29804921,75.0249847282,QChem BP86/def2-SVP DFT,-0.162,-0.118,0.044,-3.25113860471,-0.191755711,260.936459237,QChem M06-2X/def2-SVP DFT,-0.219,-0.081,0.138,0.0732749763811,1.3592932055,0.829640850935,QChem PBE0/def2-SVP DFT,-0.188,-0.101,0.087,1.73423377954,0.515740286,51.7516465031
4510,QChem B3LYP/def2-SVP DFT,-0.179,-0.103,0.076,1.50420112415,0.2708378255,85.4759975271,QChem BP86/def2-SVP DFT,-0.162,-0.119,0.043,-3.35911039365,-0.191755711,269.602277502,QChem M06-2X/def2-SVP DFT,-0.219,-0.083,0.136,0.106408570005,1.3592932055,1.20478915075,QChem PBE0/def2-SVP DFT,-0.188,-0.103,0.085,1.92108138349,0.515740286,57.3274063941
4511,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4512,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
4513,QChem B3LYP/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
4514,QChem B3LYP/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.221,-0.068,0.153,4.30578486406e-06,1.4137159745,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065
4515,QChem B3LYP/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065
4516,QChem B3LYP/def2-SVP DFT,-0.181,-0.091,0.09,0.946899139968,0.3252605945,44.8043166441,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.221,-0.068,0.153,4.30578486406e-06,1.4137159745,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.19,-0.091,0.099,0.987233290656,0.570163055,26.6482262065
4517,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4518,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4519,QChem B3LYP/def2-SVP DFT,-0.182,-0.091,0.091,0.970213804443,0.352471979,42.3633640477,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.222,-0.067,0.155,4.38131398426e-08,1.440927359,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.191,-0.09,0.101,0.905881930756,0.5973744395,23.3384789536
4520,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4521,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4522,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.222,-0.068,0.154,5.71287254961e-07,1.440927359,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
4523,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4524,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.222,-0.069,0.153,4.38866315759e-06,1.440927359,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4525,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.222,-0.069,0.153,4.38866315759e-06,1.440927359,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.191,-0.091,0.1,0.961739396169,0.5973744395,24.7775498045
4526,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4527,QChem B3LYP/def2-SVP DFT,-0.181,-0.092,0.089,0.991035072294,0.3252605945,46.8926914285,QChem BP86/def2-SVP DFT,-0.166,-0.112,0.054,-1.05423325687,-0.082910173,195.693534923,QChem M06-2X/def2-SVP DFT,-0.221,-0.069,0.152,2.13537272131e-05,1.4137159745,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.19,-0.092,0.098,1.04400867922,0.570163055,28.1807549529
4528,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4529,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4530,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4531,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4532,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.094,0.103,0.998547732158,0.7606427465,20.2039222554
4533,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4534,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4535,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4536,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4537,QChem B3LYP/def2-SVP DFT,-0.188,-0.093,0.095,1.13954224849,0.515740286,34.0053274909,QChem BP86/def2-SVP DFT,-0.172,-0.113,0.059,0.85957852221,0.080358134,164.627847281,QChem M06-2X/def2-SVP DFT,-0.23,-0.069,0.161,3.36192116985e-19,1.658618435,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.198,-0.092,0.106,0.844902857007,0.787854131,16.5047347589
4538,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4539,QChem B3LYP/def2-SVP DFT,-0.188,-0.094,0.094,1.2074527226,0.515740286,36.0318586839,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4540,QChem B3LYP/def2-SVP DFT,-0.187,-0.094,0.093,1.20284671224,0.4885289015,37.8937522075,QChem BP86/def2-SVP DFT,-0.171,-0.113,0.058,0.589933602643,0.0531467495,170.833883502,QChem M06-2X/def2-SVP DFT,-0.229,-0.07,0.159,1.90999557555e-14,1.6314070505,1.80184576579e-13,QChem PBE0/def2-SVP DFT,-0.197,-0.093,0.104,0.936633874857,0.7606427465,18.951200208
4541,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.112,0.085,2.83331874483,0.7606427465,57.3274063941
4542,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.131,0.042,1.94417329766,0.1075695185,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4543,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.131,0.043,2.36104536221,0.134780903,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
4544,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.09,0.136,0.121319754366,1.549772897,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.111,0.085,2.73195903801,0.733431362,57.3274063941
4545,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.131,0.042,1.94417329766,0.1075695185,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4546,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4547,QChem B3LYP/def2-SVP DFT,-0.188,-0.114,0.074,3.11528046524,0.515740286,92.9637603056,QChem BP86/def2-SVP DFT,-0.173,-0.132,0.041,1.99886215518,0.1075695185,285.983652168,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.114,0.083,3.09114240929,0.7606427465,62.5440316034
4548,QChem B3LYP/def2-SVP DFT,-0.19,-0.113,0.077,3.03157399904,0.570163055,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.131,0.043,2.36104536221,0.134780903,269.602277502,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
4549,QChem B3LYP/def2-SVP DFT,-0.188,-0.113,0.075,2.9895344573,0.515740286,89.2113463989,QChem BP86/def2-SVP DFT,-0.173,-0.131,0.042,1.94417329766,0.1075695185,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.091,0.135,0.139232412948,1.549772897,1.38267425144,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
4550,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.131,0.043,2.36104536221,0.134780903,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4551,QChem B3LYP/def2-SVP DFT,-0.187,-0.111,0.076,2.7132315121,0.4885289015,85.4759975271,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.09,0.136,0.121319754366,1.549772897,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.111,0.085,2.73195903801,0.733431362,57.3274063941
4552,QChem B3LYP/def2-SVP DFT,-0.189,-0.113,0.076,3.01548910909,0.5429516705,85.4759975271,QChem BP86/def2-SVP DFT,-0.174,-0.131,0.043,2.36104536221,0.134780903,269.602277502,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4553,QChem B3LYP/def2-SVP DFT,-0.189,-0.112,0.077,2.88689025462,0.5429516705,81.8307794649,QChem BP86/def2-SVP DFT,-0.174,-0.13,0.044,2.28515434891,0.134780903,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.091,0.136,0.12344992356,1.5769842815,1.20478915075,QChem PBE0/def2-SVP DFT,-0.198,-0.112,0.086,2.77886066222,0.787854131,54.2835874937
4554,QChem B3LYP/def2-SVP DFT,-0.189,-0.114,0.075,3.14726766877,0.5429516705,89.2113463989,QChem BP86/def2-SVP DFT,-0.174,-0.132,0.042,2.43598220297,0.134780903,278.159141026,QChem M06-2X/def2-SVP DFT,-0.227,-0.092,0.135,0.141677098056,1.5769842815,1.38267425144,QChem PBE0/def2-SVP DFT,-0.197,-0.113,0.084,2.96036065059,0.7606427465,59.8978842035
4555,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.09,0.136,0.121319754366,1.549772897,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.111,0.085,2.73195903801,0.733431362,57.3274063941
4556,QChem B3LYP/def2-SVP DFT,-0.188,-0.112,0.076,2.86436031059,0.515740286,85.4759975271,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.226,-0.09,0.136,0.121319754366,1.549772897,1.20478915075,QChem PBE0/def2-SVP DFT,-0.196,-0.111,0.085,2.73195903801,0.733431362,57.3274063941
4557,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4558,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4559,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4560,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
4561,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4562,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4563,QChem B3LYP/def2-SVP DFT,-0.184,-0.106,0.078,2.08087250564,0.406894748,78.706567914,QChem BP86/def2-SVP DFT,-0.168,-0.126,0.042,-0.514871228847,-0.028487404,278.159141026,QChem M06-2X/def2-SVP DFT,-0.224,-0.084,0.14,0.0469107186505,1.495350128,0.482810583092,QChem PBE0/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937
4564,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4565,QChem B3LYP/def2-SVP DFT,-0.187,-0.106,0.081,2.1830265423,0.4885289015,68.7727422076,QChem BP86/def2-SVP DFT,-0.171,-0.126,0.045,0.871419073344,0.0531467495,252.346880717,QChem M06-2X/def2-SVP DFT,-0.227,-0.083,0.144,0.014675582785,1.5769842815,0.14322392765,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4566,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.127,0.042,-0.0230623235447,-0.0012760195,278.159141026,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4567,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.107,0.088,2.26171402091,0.7062199775,49.2884633879
4568,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.169,-0.126,0.043,-0.0223528694014,-0.0012760195,269.602277502,QChem M06-2X/def2-SVP DFT,-0.225,-0.083,0.142,0.0287850084612,1.5225615125,0.29096389461,QChem PBE0/def2-SVP DFT,-0.194,-0.106,0.088,2.17456784576,0.679008593,49.2884633879
4569,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.227,-0.082,0.145,0.0102808808157,1.5769842815,0.100334559226,QChem PBE0/def2-SVP DFT,-0.196,-0.106,0.09,2.13516650233,0.733431362,44.8043166441
4570,QChem B3LYP/def2-SVP DFT,-0.185,-0.106,0.079,2.11618801061,0.4341061325,75.0249847282,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4571,QChem B3LYP/def2-SVP DFT,-0.186,-0.106,0.08,2.15499091261,0.461317517,71.8940723722,QChem BP86/def2-SVP DFT,-0.17,-0.126,0.044,0.439723364373,0.025935365,260.936459237,QChem M06-2X/def2-SVP DFT,-0.226,-0.083,0.143,0.0219167982288,1.549772897,0.217648979454,QChem PBE0/def2-SVP DFT,-0.195,-0.106,0.089,2.15177853786,0.7062199775,46.8926914285
4572,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4573,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
4574,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
4575,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4576,QChem B3LYP/def2-SVP DFT,-0.183,-0.104,0.079,1.85088696407,0.3796833635,75.0249847282,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
4577,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4578,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4579,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.103,0.089,1.90304779524,0.624585824,46.8926914285
4580,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4581,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4582,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.081,0.141,0.0362509762541,1.440927359,0.387190957843,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4583,QChem B3LYP/def2-SVP DFT,-0.184,-0.102,0.082,1.7365392106,0.406894748,65.6825638976,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4584,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.123,0.044,-0.944349874032,-0.0556987885,260.936459237,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4585,QChem B3LYP/def2-SVP DFT,-0.184,-0.103,0.081,1.81823845443,0.406894748,68.7727422076,QChem BP86/def2-SVP DFT,-0.168,-0.122,0.046,-0.451449100213,-0.028487404,243.895341003,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.193,-0.102,0.091,1.7941359514,0.6517972085,42.3633640477
4586,QChem B3LYP/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.222,-0.082,0.14,0.0452034186965,1.440927359,0.482810583092,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4587,QChem B3LYP/def2-SVP DFT,-0.183,-0.102,0.081,1.69664242514,0.3796833635,68.7727422076,QChem BP86/def2-SVP DFT,-0.167,-0.122,0.045,-0.913263503746,-0.0556987885,252.346880717,QChem M06-2X/def2-SVP DFT,-0.223,-0.081,0.142,0.0277561108743,1.4681387435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.192,-0.102,0.09,1.8182952057,0.624585824,44.8043166441
4588,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.086,0.145,0.0109904807886,1.6858298195,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4589,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4590,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4591,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.108,0.093,2.14083777057,0.8694882845,37.8937522075
4592,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.13,0.044,2.28515434891,0.134780903,260.936459237,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4593,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4594,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4595,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4596,QChem B3LYP/def2-SVP DFT,-0.191,-0.111,0.08,2.7905649387,0.5973744395,71.8940723722,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.088,0.143,0.0238409073185,1.6858298195,0.217648979454,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4597,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4598,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
4599,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4600,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4601,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4602,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
4603,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.086,0.145,0.0109904807886,1.6858298195,0.100334559226,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
4604,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4605,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4606,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4607,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4608,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4609,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4610,QChem B3LYP/def2-SVP DFT,-0.191,-0.109,0.082,2.54946553796,0.5973744395,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.086,0.145,0.0109904807886,1.6858298195,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4611,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4612,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.233,-0.088,0.145,0.0113452807751,1.7402525885,0.100334559226,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
4613,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4614,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.087,0.146,0.00716887614321,1.7402525885,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.109,0.092,2.27857807233,0.8694882845,40.3318149771
4615,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4616,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4617,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4618,QChem B3LYP/def2-SVP DFT,-0.192,-0.109,0.083,2.53822670063,0.624585824,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4619,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.086,0.146,0.00705678032077,1.713041204,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4620,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.087,0.146,0.00716887614321,1.7402525885,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
4621,QChem B3LYP/def2-SVP DFT,-0.192,-0.11,0.082,2.66559787044,0.624585824,65.6825638976,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4622,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4623,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.088,0.144,0.0159417429193,1.713041204,0.14322392765,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4624,QChem B3LYP/def2-SVP DFT,-0.192,-0.089,0.103,0.819936508911,0.624585824,20.2039222554,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.234,-0.064,0.17,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.088,0.114,0.512372143371,0.896699669,8.79399243658
4625,QChem B3LYP/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.066,0.163,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.197,-0.09,0.107,0.765864773953,0.7606427465,15.4959766597
4626,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4627,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4628,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4629,QChem B3LYP/def2-SVP DFT,-0.192,-0.089,0.103,0.819936508911,0.624585824,20.2039222554,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.234,-0.064,0.17,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.088,0.114,0.512372143371,0.896699669,8.79399243658
4630,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.225,-0.068,0.157,1.18818037123e-10,1.5225615125,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.091,0.103,0.89138099821,0.679008593,20.2039222554
4631,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.169,-0.112,0.057,-0.0146966132126,-0.0012760195,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4632,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4633,QChem B3LYP/def2-SVP DFT,-0.188,-0.091,0.097,1.00773014765,0.515740286,30.0718939897,QChem BP86/def2-SVP DFT,-0.171,-0.111,0.06,0.553618972919,0.0531467495,160.317836957,QChem M06-2X/def2-SVP DFT,-0.228,-0.067,0.161,3.25160944573e-19,1.604195666,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.197,-0.09,0.107,0.765864773953,0.7606427465,15.4959766597
4634,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.111,0.057,-0.328104984305,-0.028487404,177.258692052,QChem M06-2X/def2-SVP DFT,-0.224,-0.068,0.156,4.82295925212e-09,1.495350128,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4635,QChem B3LYP/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529,QChem BP86/def2-SVP DFT,-0.172,-0.111,0.061,0.805104551232,0.080358134,154.194905621,QChem M06-2X/def2-SVP DFT,-0.229,-0.066,0.163,0.0,1.6314070505,0.0,QChem PBE0/def2-SVP DFT,-0.198,-0.09,0.108,0.737336966599,0.787854131,14.4034914319
4636,QChem B3LYP/def2-SVP DFT,-0.192,-0.088,0.104,0.769097244673,0.624585824,18.951200208,QChem BP86/def2-SVP DFT,-0.175,-0.109,0.066,1.35395273699,0.1619922875,128.634289942,QChem M06-2X/def2-SVP DFT,-0.234,-0.063,0.171,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.087,0.115,0.476347236132,0.896699669,8.17568645354
4637,QChem B3LYP/def2-SVP DFT,-0.192,-0.089,0.103,0.819936508911,0.624585824,20.2039222554,QChem BP86/def2-SVP DFT,-0.175,-0.11,0.065,1.40311221316,0.1619922875,133.304758961,QChem M06-2X/def2-SVP DFT,-0.234,-0.065,0.169,0.0,1.767463973,0.0,QChem PBE0/def2-SVP DFT,-0.202,-0.088,0.114,0.512372143371,0.896699669,8.79399243658
4638,QChem B3LYP/def2-SVP DFT,-0.184,-0.092,0.092,1.06630700731,0.406894748,40.3318149771,QChem BP86/def2-SVP DFT,-0.168,-0.112,0.056,-0.339710210311,-0.028487404,183.528414492,QChem M06-2X/def2-SVP DFT,-0.223,-0.068,0.155,4.46405349135e-08,1.4681387435,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4639,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4640,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4641,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4642,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4643,QChem B3LYP/def2-SVP DFT,-0.199,-0.103,0.096,1.695265719,0.8150655155,32.0105287702,QChem BP86/def2-SVP DFT,-0.181,-0.124,0.057,3.74620383989,0.3252605945,177.258692052,QChem M06-2X/def2-SVP DFT,-0.241,-0.077,0.164,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.102,0.106,1.13672053749,1.059967976,16.5047347589
4644,QChem B3LYP/def2-SVP DFT,-0.198,-0.1,0.098,1.44261635949,0.787854131,28.1807549529,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.24,-0.074,0.166,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.099,0.109,0.936718654223,1.059967976,13.6007861402
4645,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4646,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4647,QChem B3LYP/def2-SVP DFT,-0.197,-0.1,0.097,1.48625703294,0.7606427465,30.0718939897,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.239,-0.074,0.165,0.0,1.9035208955,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.099,0.108,0.966536294536,1.0327565915,14.4034914319
4648,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4649,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4650,QChem B3LYP/def2-SVP DFT,-0.199,-0.103,0.096,1.695265719,0.8150655155,32.0105287702,QChem BP86/def2-SVP DFT,-0.181,-0.125,0.056,3.87870881332,0.3252605945,183.528414492,QChem M06-2X/def2-SVP DFT,-0.24,-0.077,0.163,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.102,0.106,1.13672053749,1.059967976,16.5047347589
4651,QChem B3LYP/def2-SVP DFT,-0.199,-0.103,0.096,1.695265719,0.8150655155,32.0105287702,QChem BP86/def2-SVP DFT,-0.181,-0.125,0.056,3.87870881332,0.3252605945,183.528414492,QChem M06-2X/def2-SVP DFT,-0.241,-0.077,0.164,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.102,0.106,1.13672053749,1.059967976,16.5047347589
4652,QChem B3LYP/def2-SVP DFT,-0.199,-0.103,0.096,1.695265719,0.8150655155,32.0105287702,QChem BP86/def2-SVP DFT,-0.181,-0.125,0.056,3.87870881332,0.3252605945,183.528414492,QChem M06-2X/def2-SVP DFT,-0.241,-0.077,0.164,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.102,0.107,1.0946431541,1.0871793605,15.4959766597
4653,QChem B3LYP/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897,QChem BP86/def2-SVP DFT,-0.18,-0.123,0.057,3.4327954688,0.29804921,177.258692052,QChem M06-2X/def2-SVP DFT,-0.24,-0.075,0.165,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.207,-0.1,0.107,1.03984675741,1.0327565915,15.4959766597
4654,QChem B3LYP/def2-SVP DFT,-0.2,-0.102,0.098,1.54226827956,0.8422769,28.1807549529,QChem BP86/def2-SVP DFT,-0.183,-0.124,0.059,4.06141417501,0.3796833635,164.627847281,QChem M06-2X/def2-SVP DFT,-0.242,-0.076,0.166,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.101,0.109,0.984813336413,1.114390745,13.6007861402
4655,QChem B3LYP/def2-SVP DFT,-0.198,-0.101,0.097,1.53942668686,0.787854131,30.0718939897,QChem BP86/def2-SVP DFT,-0.18,-0.122,0.058,3.30837249454,0.29804921,170.833883502,QChem M06-2X/def2-SVP DFT,-0.24,-0.074,0.166,0.0,1.93073228,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.099,0.109,0.936718654223,1.059967976,13.6007861402
4656,QChem B3LYP/def2-SVP DFT,-0.178,-0.089,0.089,0.742304329672,0.243626441,46.8926914285,QChem BP86/def2-SVP DFT,-0.162,-0.108,0.054,-2.43824419148,-0.191755711,195.693534923,QChem M06-2X/def2-SVP DFT,-0.219,-0.065,0.154,5.38921604345e-07,1.3592932055,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.187,-0.088,0.099,0.845884332173,0.4885289015,26.6482262065
4657,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.065,0.155,4.21583497007e-08,1.38650459,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045
4658,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4659,QChem B3LYP/def2-SVP DFT,-0.18,-0.089,0.091,0.820409777724,0.29804921,42.3633640477,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.065,0.155,4.21583497007e-08,1.38650459,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536
4660,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4661,QChem B3LYP/def2-SVP DFT,-0.18,-0.089,0.091,0.820409777724,0.29804921,42.3633640477,QChem BP86/def2-SVP DFT,-0.163,-0.108,0.055,-2.02379503466,-0.1645443265,189.291538417,QChem M06-2X/def2-SVP DFT,-0.221,-0.065,0.156,4.55966426285e-09,1.4137159745,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.189,-0.088,0.101,0.823353118342,0.5429516705,23.3384789536
4662,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.109,0.053,-2.52454403892,-0.191755711,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4663,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.109,0.053,-2.52454403892,-0.191755711,202.619962665,QChem M06-2X/def2-SVP DFT,-0.219,-0.066,0.153,4.14002827699e-06,1.3592932055,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4664,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.067,0.153,4.22290657052e-06,1.38650459,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4665,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.067,0.153,4.22290657052e-06,1.38650459,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
4666,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.067,0.153,4.22290657052e-06,1.38650459,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4667,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.162,-0.109,0.053,-2.52454403892,-0.191755711,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4668,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.109,0.053,-2.52454403892,-0.191755711,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.088,0.1,0.830312980336,0.515740286,24.7775498045
4669,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4670,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4671,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.067,0.153,4.22290657052e-06,1.38650459,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
4672,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.109,0.054,-2.09224145783,-0.1645443265,195.693534923,QChem M06-2X/def2-SVP DFT,-0.22,-0.066,0.154,5.49710154551e-07,1.38650459,6.10182903493e-06,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4673,QChem B3LYP/def2-SVP DFT,-0.179,-0.09,0.089,0.825214577213,0.2708378255,46.8926914285,QChem BP86/def2-SVP DFT,-0.163,-0.11,0.053,-2.16629479475,-0.1645443265,202.619962665,QChem M06-2X/def2-SVP DFT,-0.22,-0.067,0.153,4.22290657052e-06,1.38650459,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.09,0.098,0.944356759148,0.515740286,28.1807549529
4674,QChem B3LYP/def2-SVP DFT,-0.179,-0.089,0.09,0.788463491654,0.2708378255,44.8043166441,QChem BP86/def2-SVP DFT,-0.162,-0.109,0.053,-2.52454403892,-0.191755711,202.619962665,QChem M06-2X/def2-SVP DFT,-0.219,-0.066,0.153,4.14002827699e-06,1.3592932055,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.188,-0.089,0.099,0.893000651668,0.515740286,26.6482262065
4675,QChem B3LYP/def2-SVP DFT,-0.202,-0.079,0.123,0.273255453419,0.896699669,4.68996299216,QChem BP86/def2-SVP DFT,-0.183,-0.103,0.08,1.77364649696,0.3796833635,71.8940723722,QChem M06-2X/def2-SVP DFT,-0.246,-0.05,0.196,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.213,-0.078,0.135,0.107451506531,1.1960248985,1.38267425144
4676,QChem B3LYP/def2-SVP DFT,-0.202,-0.08,0.122,0.295807394065,0.896699669,5.07702852263,QChem BP86/def2-SVP DFT,-0.182,-0.103,0.079,1.7182364408,0.352471979,75.0249847282,QChem M06-2X/def2-SVP DFT,-0.245,-0.05,0.195,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.078,0.134,0.120963675954,1.168813514,1.59278566702
4677,QChem B3LYP/def2-SVP DFT,-0.2,-0.08,0.12,0.326118283391,0.8422769,5.95892397691,QChem BP86/def2-SVP DFT,-0.181,-0.103,0.078,1.66339288376,0.3252605945,78.706567914,QChem M06-2X/def2-SVP DFT,-0.243,-0.05,0.193,0.0,2.0123664335,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.078,0.132,0.146018149103,1.114390745,2.01658684455
4678,QChem B3LYP/def2-SVP DFT,-0.201,-0.079,0.122,0.286830777907,0.8694882845,5.07702852263,QChem BP86/def2-SVP DFT,-0.181,-0.103,0.078,1.66339288376,0.3252605945,78.706567914,QChem M06-2X/def2-SVP DFT,-0.244,-0.05,0.194,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.078,0.133,0.134398884343,1.1416021295,1.81187603421
4679,QChem B3LYP/def2-SVP DFT,-0.202,-0.092,0.11,0.730060649546,0.896699669,12.5302437172,QChem BP86/def2-SVP DFT,-0.18,-0.112,0.068,2.30726814227,0.29804921,119.140023584,QChem M06-2X/def2-SVP DFT,-0.246,-0.068,0.178,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.091,0.121,0.417877533134,1.168813514,5.50239020185
4680,QChem B3LYP/def2-SVP DFT,-0.201,-0.093,0.108,0.813736742578,0.8694882845,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.244,-0.068,0.176,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4681,QChem B3LYP/def2-SVP DFT,-0.198,-0.096,0.102,1.10173208481,0.787854131,21.5217591991,QChem BP86/def2-SVP DFT,-0.177,-0.115,0.062,2.08796288993,0.2164150565,148.485104985,QChem M06-2X/def2-SVP DFT,-0.241,-0.073,0.168,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.096,0.112,0.723520582411,1.059967976,10.5052340583
4682,QChem B3LYP/def2-SVP DFT,-0.201,-0.092,0.109,0.76838726656,0.8694882845,13.6007861402,QChem BP86/def2-SVP DFT,-0.179,-0.112,0.067,2.18407671219,0.2708378255,124.10982325,QChem M06-2X/def2-SVP DFT,-0.245,-0.067,0.178,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.091,0.12,0.442012985027,1.1416021295,5.95892397691
4683,QChem B3LYP/def2-SVP DFT,-0.201,-0.093,0.108,0.813736742578,0.8694882845,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.244,-0.068,0.176,0.0,2.039577818,0.0,QChem PBE0/def2-SVP DFT,-0.21,-0.092,0.118,0.489130425091,1.114390745,6.75514644285
4684,QChem B3LYP/def2-SVP DFT,-0.201,-0.093,0.108,0.813736742578,0.8694882845,14.4034914319,QChem BP86/def2-SVP DFT,-0.179,-0.113,0.066,2.26369798695,0.2708378255,128.634289942,QChem M06-2X/def2-SVP DFT,-0.245,-0.068,0.177,0.0,2.0667892025,0.0,QChem PBE0/def2-SVP DFT,-0.211,-0.092,0.119,0.470748863468,1.1416021295,6.34632190602
4685,QChem B3LYP/def2-SVP DFT,-0.198,-0.097,0.101,1.19473277421,0.787854131,23.3384789536,QChem BP86/def2-SVP DFT,-0.177,-0.115,0.062,2.08796288993,0.2164150565,148.485104985,QChem M06-2X/def2-SVP DFT,-0.241,-0.073,0.168,0.0,1.9579436645,0.0,QChem PBE0/def2-SVP DFT,-0.208,-0.096,0.112,0.723520582411,1.059967976,10.5052340583
4686,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4687,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4688,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4689,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4690,QChem B3LYP/def2-SVP DFT,-0.202,-0.094,0.108,0.839203334571,0.896699669,14.4034914319,QChem BP86/def2-SVP DFT,-0.18,-0.114,0.066,2.49113429944,0.29804921,128.634289942,QChem M06-2X/def2-SVP DFT,-0.246,-0.069,0.177,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.093,0.119,0.481969697764,1.168813514,6.34632190602
4691,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4692,QChem B3LYP/def2-SVP DFT,-0.202,-0.092,0.11,0.730060649546,0.896699669,12.5302437172,QChem BP86/def2-SVP DFT,-0.18,-0.112,0.068,2.30726814227,0.29804921,119.140023584,QChem M06-2X/def2-SVP DFT,-0.246,-0.068,0.178,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.092,0.12,0.452548866994,1.168813514,5.95892397691
4693,QChem B3LYP/def2-SVP DFT,-0.199,-0.097,0.102,1.13978437672,0.8150655155,21.5217591991,QChem BP86/def2-SVP DFT,-0.178,-0.116,0.062,2.35049712364,0.243626441,148.485104985,QChem M06-2X/def2-SVP DFT,-0.242,-0.074,0.168,0.0,1.985155049,0.0,QChem PBE0/def2-SVP DFT,-0.209,-0.097,0.112,0.742094725411,1.0871793605,10.5052340583
4694,QChem B3LYP/def2-SVP DFT,-0.202,-0.093,0.109,0.792434607655,0.896699669,13.6007861402,QChem BP86/def2-SVP DFT,-0.18,-0.113,0.067,2.40351338461,0.29804921,124.10982325,QChem M06-2X/def2-SVP DFT,-0.246,-0.069,0.177,0.0,2.094000587,0.0,QChem PBE0/def2-SVP DFT,-0.212,-0.092,0.12,0.452548866994,1.168813514,5.95892397691
4695,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4696,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4697,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.083,0.15,0.000334899246208,1.7402525885,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4698,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4699,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.174,-0.125,0.049,2.00704290831,0.134780903,229.179560794,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4700,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.083,0.15,0.000334899246208,1.7402525885,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4701,QChem B3LYP/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937,QChem BP86/def2-SVP DFT,-0.173,-0.124,0.049,1.60183404659,0.1075695185,229.179560794,QChem M06-2X/def2-SVP DFT,-0.231,-0.083,0.148,0.00185505933334,1.6858298195,0.0169352518902,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4702,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4703,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4704,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4705,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4706,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.173,-0.123,0.05,1.56077783151,0.1075695185,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4707,QChem B3LYP/def2-SVP DFT,-0.191,-0.104,0.087,2.0087376537,0.5973744395,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.231,-0.082,0.149,0.000860253196587,1.6858298195,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.103,0.097,1.64576599471,0.8422769,30.0718939897
4708,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.083,0.149,0.000874138750294,1.713041204,0.00785344399054,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4709,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.124,0.05,1.95560088441,0.134780903,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.082,0.151,9.62558863082e-05,1.7402525885,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4710,QChem B3LYP/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.124,0.051,2.28714103954,0.1619922875,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.083,0.15,0.000334899246208,1.7402525885,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4711,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.174,-0.123,0.051,1.90294821658,0.134780903,217.293230097,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4712,QChem B3LYP/def2-SVP DFT,-0.181,-0.097,0.084,1.26588818414,0.3252605945,59.8978842035,QChem BP86/def2-SVP DFT,-0.163,-0.116,0.047,-2.52983791049,-0.1645443265,236.623226078,QChem M06-2X/def2-SVP DFT,-0.22,-0.074,0.146,0.00571163045146,1.38650459,0.0633995792819,QChem PBE0/def2-SVP DFT,-0.189,-0.096,0.093,1.33684543486,0.5429516705,37.8937522075
4713,QChem B3LYP/def2-SVP DFT,-0.182,-0.099,0.083,1.43239528331,0.352471979,62.5440316034,QChem BP86/def2-SVP DFT,-0.164,-0.118,0.046,-2.17635952702,-0.137332942,243.895341003,QChem M06-2X/def2-SVP DFT,-0.221,-0.076,0.145,0.00921648085625,1.4137159745,0.100334559226,QChem PBE0/def2-SVP DFT,-0.19,-0.098,0.092,1.4941673832,0.570163055,40.3318149771
4714,QChem B3LYP/def2-SVP DFT,-0.181,-0.098,0.083,1.32181214158,0.3252605945,62.5440316034,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.22,-0.075,0.145,0.00903908086301,1.38650459,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
4715,QChem B3LYP/def2-SVP DFT,-0.181,-0.098,0.083,1.32181214158,0.3252605945,62.5440316034,QChem BP86/def2-SVP DFT,-0.163,-0.117,0.046,-2.60758713372,-0.1645443265,243.895341003,QChem M06-2X/def2-SVP DFT,-0.22,-0.075,0.145,0.00903908086301,1.38650459,0.100334559226,QChem PBE0/def2-SVP DFT,-0.189,-0.097,0.092,1.42285732056,0.5429516705,40.3318149771
4716,QChem B3LYP/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.13,0.04,0.486603624453,0.025935365,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
4717,QChem B3LYP/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.13,0.04,0.486603624453,0.025935365,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
4718,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
4719,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
4720,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
4721,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282
4722,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
4723,QChem B3LYP/def2-SVP DFT,-0.185,-0.112,0.073,2.74126038243,0.4341061325,97.1856079409,QChem BP86/def2-SVP DFT,-0.17,-0.13,0.04,0.486603624453,0.025935365,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
4724,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
4725,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
4726,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.223,-0.094,0.129,0.262944180751,1.4681387435,2.75641148873,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
4727,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.132,0.038,0.508864555227,0.025935365,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
4728,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
4729,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.192,-0.113,0.079,3.0447416735,0.624585824,75.0249847282
4730,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.114,0.079,3.17739219677,0.6517972085,75.0249847282
4731,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
4732,QChem B3LYP/def2-SVP DFT,-0.186,-0.112,0.074,2.78654487151,0.461317517,92.9637603056,QChem BP86/def2-SVP DFT,-0.17,-0.13,0.04,0.486603624453,0.025935365,288.755697568,QChem M06-2X/def2-SVP DFT,-0.224,-0.092,0.132,0.195935096313,1.495350128,2.01658684455,QChem PBE0/def2-SVP DFT,-0.194,-0.112,0.082,2.8978625354,0.679008593,65.6825638976
4733,QChem B3LYP/def2-SVP DFT,-0.184,-0.114,0.07,2.8960858479,0.406894748,109.541058789,QChem BP86/def2-SVP DFT,-0.169,-0.131,0.038,-0.025036127131,-0.0012760195,301.965567514,QChem M06-2X/def2-SVP DFT,-0.221,-0.094,0.127,0.302582324237,1.4137159745,3.29404081726,QChem PBE0/def2-SVP DFT,-0.192,-0.114,0.078,3.19415149732,0.624585824,78.706567914
4734,QChem B3LYP/def2-SVP DFT,-0.184,-0.113,0.071,2.78205295155,0.406894748,105.227897902,QChem BP86/def2-SVP DFT,-0.17,-0.131,0.039,0.49477425629,0.025935365,293.604236249,QChem M06-2X/def2-SVP DFT,-0.222,-0.094,0.128,0.284026115546,1.440927359,3.0336381277,QChem PBE0/def2-SVP DFT,-0.193,-0.113,0.08,3.04479454913,0.6517972085,71.8940723722
4735,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4736,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4737,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4738,QChem B3LYP/def2-SVP DFT,-0.185,-0.094,0.091,1.19491984452,0.4341061325,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4739,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4740,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.165,-0.11,0.055,-1.35442811076,-0.1101215575,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.194,-0.09,0.104,0.836111896747,0.679008593,18.951200208
4741,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.165,-0.11,0.055,-1.35442811076,-0.1101215575,189.291538417,QChem M06-2X/def2-SVP DFT,-0.225,-0.069,0.156,4.91072424854e-09,1.5225615125,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4742,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4743,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4744,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.165,-0.11,0.055,-1.35442811076,-0.1101215575,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4745,QChem B3LYP/def2-SVP DFT,-0.186,-0.093,0.093,1.13584735094,0.461317517,37.8937522075,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.227,-0.069,0.158,1.2603503001200001e-12,1.5769842815,1.23001807044e-11,QChem PBE0/def2-SVP DFT,-0.194,-0.091,0.103,0.89138099821,0.679008593,20.2039222554
4746,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4747,QChem B3LYP/def2-SVP DFT,-0.185,-0.092,0.093,1.06884798963,0.4341061325,37.8937522075,QChem BP86/def2-SVP DFT,-0.165,-0.11,0.055,-1.35442811076,-0.1101215575,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.069,0.157,1.20941565971e-10,1.549772897,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4748,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
4749,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.165,-0.112,0.053,-1.44979630642,-0.1101215575,202.619962665,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4750,QChem B3LYP/def2-SVP DFT,-0.185,-0.093,0.092,1.13761706996,0.4341061325,40.3318149771,QChem BP86/def2-SVP DFT,-0.166,-0.111,0.055,-1.01974464881,-0.082910173,189.291538417,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.194,-0.092,0.102,0.949522917167,0.679008593,21.5217591991
4751,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4752,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.226,-0.07,0.156,4.99848924497e-09,1.549772897,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.193,-0.091,0.102,0.911470625256,0.6517972085,21.5217591991
4753,QChem B3LYP/def2-SVP DFT,-0.184,-0.093,0.091,1.12001783116,0.406894748,42.3633640477,QChem BP86/def2-SVP DFT,-0.165,-0.111,0.054,-1.40023599052,-0.1101215575,195.693534923,QChem M06-2X/def2-SVP DFT,-0.225,-0.07,0.155,4.62953250554e-08,1.5225615125,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.193,-0.092,0.101,0.988410743171,0.6517972085,23.3384789536
4754,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.172,-0.141,0.031,1.77877814875,0.080358134,340.674423398,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.196,-0.116,0.08,3.42613896479,0.733431362,71.8940723722
4755,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.227,-0.089,0.138,0.085009978357,1.5769842815,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
4756,QChem B3LYP/def2-SVP DFT,-0.185,-0.116,0.069,3.22170590541,0.4341061325,114.218791119,QChem BP86/def2-SVP DFT,-0.169,-0.138,0.031,-0.0282454991298,-0.0012760195,340.674423398,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.115,0.079,3.31004272004,0.679008593,75.0249847282
4757,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4758,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.141,0.032,2.36619004924,0.1075695185,338.538438107,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
4759,QChem B3LYP/def2-SVP DFT,-0.188,-0.118,0.07,3.67079730279,0.515740286,109.541058789,QChem BP86/def2-SVP DFT,-0.173,-0.141,0.032,2.36619004924,0.1075695185,338.538438107,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
4760,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4761,QChem B3LYP/def2-SVP DFT,-0.188,-0.117,0.071,3.52626027235,0.515740286,105.227897902,QChem BP86/def2-SVP DFT,-0.173,-0.14,0.033,2.36521873671,0.1075695185,338.399469292,QChem M06-2X/def2-SVP DFT,-0.228,-0.091,0.137,0.105737903301,1.604195666,1.01442733419,QChem PBE0/def2-SVP DFT,-0.197,-0.116,0.081,3.39898683521,0.7606427465,68.7727422076
4762,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4763,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.227,-0.089,0.138,0.085009978357,1.5769842815,0.829640850935,QChem PBE0/def2-SVP DFT,-0.196,-0.113,0.083,2.98055926755,0.733431362,62.5440316034
4764,QChem B3LYP/def2-SVP DFT,-0.185,-0.116,0.069,3.22170590541,0.4341061325,114.218791119,QChem BP86/def2-SVP DFT,-0.17,-0.138,0.032,0.570496209727,0.025935365,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.115,0.079,3.31004272004,0.679008593,75.0249847282
4765,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.227,-0.089,0.138,0.085009978357,1.5769842815,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
4766,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.171,-0.137,0.034,1.16678267521,0.0531467495,337.878728583,QChem M06-2X/def2-SVP DFT,-0.227,-0.089,0.138,0.085009978357,1.5769842815,0.829640850935,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4767,QChem B3LYP/def2-SVP DFT,-0.187,-0.115,0.072,3.2023314318,0.4885289015,100.884304316,QChem BP86/def2-SVP DFT,-0.172,-0.138,0.034,1.76418086611,0.080358134,337.878728583,QChem M06-2X/def2-SVP DFT,-0.228,-0.088,0.14,0.0503253185585,1.604195666,0.482810583092,QChem PBE0/def2-SVP DFT,-0.196,-0.114,0.082,3.13012720036,0.733431362,65.6825638976
4768,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.227,-0.089,0.138,0.085009978357,1.5769842815,0.829640850935,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
4769,QChem B3LYP/def2-SVP DFT,-0.185,-0.116,0.069,3.22170590541,0.4341061325,114.218791119,QChem BP86/def2-SVP DFT,-0.17,-0.139,0.031,0.574095716829,0.025935365,340.674423398,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.115,0.079,3.31004272004,0.679008593,75.0249847282
4770,QChem B3LYP/def2-SVP DFT,-0.185,-0.116,0.069,3.22170590541,0.4341061325,114.218791119,QChem BP86/def2-SVP DFT,-0.17,-0.138,0.032,0.570496209727,0.025935365,338.538438107,QChem M06-2X/def2-SVP DFT,-0.225,-0.09,0.135,0.136787727839,1.5225615125,1.38267425144,QChem PBE0/def2-SVP DFT,-0.194,-0.115,0.079,3.31004272004,0.679008593,75.0249847282
4771,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.137,0.034,1.16678267521,0.0531467495,337.878728583,QChem M06-2X/def2-SVP DFT,-0.226,-0.089,0.137,0.102150716521,1.549772897,1.01442733419,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
4772,QChem B3LYP/def2-SVP DFT,-0.186,-0.115,0.071,3.15415661195,0.461317517,105.227897902,QChem BP86/def2-SVP DFT,-0.171,-0.138,0.033,1.16858092762,0.0531467495,338.399469292,QChem M06-2X/def2-SVP DFT,-0.226,-0.089,0.137,0.102150716521,1.549772897,1.01442733419,QChem PBE0/def2-SVP DFT,-0.195,-0.114,0.081,3.15579477663,0.7062199775,68.7727422076
4773,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4774,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4775,QChem B3LYP/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.109,0.09,2.3728199748,0.8150655155,44.8043166441
4776,QChem B3LYP/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.23,-0.087,0.143,0.0234560855006,1.658618435,0.217648979454,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4777,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4778,QChem B3LYP/def2-SVP DFT,-0.191,-0.11,0.081,2.66941065947,0.5973744395,68.7727422076,QChem BP86/def2-SVP DFT,-0.174,-0.128,0.046,2.13591654,0.134780903,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.087,0.145,0.0111678807819,1.713041204,0.100334559226,QChem PBE0/def2-SVP DFT,-0.2,-0.109,0.091,2.31845004491,0.8422769,42.3633640477
4779,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
4780,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.23,-0.088,0.142,0.0313572524285,1.658618435,0.29096389461,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4781,QChem B3LYP/def2-SVP DFT,-0.189,-0.111,0.078,2.77667187544,0.5429516705,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4782,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.197,-0.11,0.087,2.557745402,0.7606427465,51.7516465031
4783,QChem B3LYP/def2-SVP DFT,-0.188,-0.111,0.077,2.7422065102,0.515740286,81.8307794649,QChem BP86/def2-SVP DFT,-0.171,-0.129,0.042,0.960555487059,0.0531467495,278.159141026,QChem M06-2X/def2-SVP DFT,-0.228,-0.089,0.139,0.0673678848854,1.604195666,0.646313400786,QChem PBE0/def2-SVP DFT,-0.197,-0.111,0.086,2.68288268486,0.7606427465,54.2835874937
4784,QChem B3LYP/def2-SVP DFT,-0.189,-0.11,0.079,2.64679010369,0.5429516705,75.0249847282,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4785,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4786,QChem B3LYP/def2-SVP DFT,-0.188,-0.11,0.078,2.63751200148,0.515740286,78.706567914,QChem BP86/def2-SVP DFT,-0.172,-0.129,0.043,1.40768606956,0.080358134,269.602277502,QChem M06-2X/def2-SVP DFT,-0.229,-0.088,0.141,0.0410430809569,1.6314070505,0.387190957843,QChem PBE0/def2-SVP DFT,-0.198,-0.11,0.088,2.52315254635,0.787854131,49.2884633879
4787,QChem B3LYP/def2-SVP DFT,-0.19,-0.11,0.08,2.66345013348,0.570163055,71.8940723722,QChem BP86/def2-SVP DFT,-0.173,-0.128,0.045,1.76376036189,0.1075695185,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.087,0.144,0.0156885108924,1.6858298195,0.14322392765,QChem PBE0/def2-SVP DFT,-0.199,-0.11,0.089,2.48341952802,0.8150655155,46.8926914285
4788,QChem B3LYP/def2-SVP DFT,-0.179,-0.085,0.094,0.63408633892,0.2708378255,36.0318586839,QChem BP86/def2-SVP DFT,-0.163,-0.107,0.056,-1.96217906555,-0.1645443265,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.06,0.16,4.8941735427600003e-17,1.38650459,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787
4789,QChem B3LYP/def2-SVP DFT,-0.179,-0.085,0.094,0.63408633892,0.2708378255,36.0318586839,QChem BP86/def2-SVP DFT,-0.163,-0.107,0.056,-1.96217906555,-0.1645443265,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.06,0.16,4.8941735427600003e-17,1.38650459,5.43257387152e-16,QChem PBE0/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787
4790,QChem B3LYP/def2-SVP DFT,-0.18,-0.085,0.095,0.658547870203,0.29804921,34.0053274909,QChem BP86/def2-SVP DFT,-0.164,-0.107,0.057,-1.58173846867,-0.137332942,177.258692052,QChem M06-2X/def2-SVP DFT,-0.221,-0.06,0.161,2.86551841131e-19,1.4137159745,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.189,-0.083,0.106,0.582266944567,0.5429516705,16.5047347589
4791,QChem B3LYP/def2-SVP DFT,-0.179,-0.084,0.095,0.598423572917,0.2708378255,34.0053274909,QChem BP86/def2-SVP DFT,-0.163,-0.107,0.056,-1.96217906555,-0.1645443265,183.528414492,QChem M06-2X/def2-SVP DFT,-0.22,-0.059,0.161,2.81036254924e-19,1.38650459,3.11952611021e-18,QChem PBE0/def2-SVP DFT,-0.188,-0.083,0.105,0.586099266412,0.515740286,17.4899153787
4792,QChem B3LYP/def2-SVP DFT,-0.18,-0.084,0.096,0.619916557232,0.29804921,32.0105287702,QChem BP86/def2-SVP DFT,-0.164,-0.106,0.058,-1.52440775772,-0.137332942,170.833883502,QChem M06-2X/def2-SVP DFT,-0.221,-0.059,0.162,5.777626645199999e-22,1.4137159745,6.2897718973399986e-21,QChem PBE0/def2-SVP DFT,-0.189,-0.082,0.107,0.546679187185,0.5429516705,15.4959766597
4793,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.221,-0.086,0.135,0.127008987403,1.4137159745,1.38267425144,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
4794,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031
4795,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4796,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4797,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
4798,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4799,QChem B3LYP/def2-SVP DFT,-0.183,-0.105,0.078,1.94171263168,0.3796833635,78.706567914,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4800,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4801,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.086,0.136,0.112799077588,1.440927359,1.20478915075,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4802,QChem B3LYP/def2-SVP DFT,-0.182,-0.105,0.077,1.87410404367,0.352471979,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.105,0.086,2.10701482067,0.5973744395,54.2835874937
4803,QChem B3LYP/def2-SVP DFT,-0.182,-0.106,0.076,1.95758751963,0.352471979,85.4759975271,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.191,-0.106,0.085,2.22516050394,0.5973744395,57.3274063941
4804,QChem B3LYP/def2-SVP DFT,-0.183,-0.106,0.077,2.01878778809,0.3796833635,81.8307794649,QChem BP86/def2-SVP DFT,-0.167,-0.124,0.043,-0.975712162044,-0.0556987885,269.602277502,QChem M06-2X/def2-SVP DFT,-0.222,-0.085,0.137,0.0949763429606,1.440927359,1.01442733419,QChem PBE0/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937
4805,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4806,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4807,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4808,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4809,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4810,QChem B3LYP/def2-SVP DFT,-0.193,-0.105,0.088,2.08742167062,0.6517972085,49.2884633879,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
4811,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4812,QChem B3LYP/def2-SVP DFT,-0.192,-0.106,0.086,2.20299279803,0.624585824,54.2835874937,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4813,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4814,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4815,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4816,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4817,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.232,-0.082,0.15,0.000329662608597,1.713041204,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4818,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.202,-0.105,0.097,1.75210530255,0.896699669,30.0718939897
4819,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4820,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.177,-0.126,0.051,3.05552668547,0.2164150565,217.293230097,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4821,QChem B3LYP/def2-SVP DFT,-0.192,-0.105,0.087,2.10023894508,0.624585824,51.7516465031,QChem BP86/def2-SVP DFT,-0.176,-0.126,0.05,2.74524699019,0.189203672,223.305515752,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4822,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
4823,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
4824,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
4825,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.11,0.091,2.39335205827,0.8694882845,42.3633640477
4826,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.131,0.045,3.10227229471,0.189203672,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
4827,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
4828,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.131,0.045,3.10227229471,0.189203672,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
4829,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
4830,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4831,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
4832,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.131,0.045,3.10227229471,0.189203672,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
4833,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.2,-0.111,0.089,2.56632977556,0.8422769,46.8926914285
4834,QChem B3LYP/def2-SVP DFT,-0.192,-0.111,0.081,2.79100668876,0.624585824,68.7727422076,QChem BP86/def2-SVP DFT,-0.176,-0.129,0.047,2.90897068535,0.189203672,236.623226078,QChem M06-2X/def2-SVP DFT,-0.231,-0.089,0.142,0.031871701222,1.6858298195,0.29096389461,QChem PBE0/def2-SVP DFT,-0.2,-0.11,0.09,2.45203779896,0.8422769,44.8043166441
4835,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.13,0.046,2.9983717534,0.189203672,243.895341003,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.111,0.09,2.53125562311,0.8694882845,44.8043166441
4836,QChem B3LYP/def2-SVP DFT,-0.192,-0.112,0.08,2.91767974392,0.624585824,71.8940723722,QChem BP86/def2-SVP DFT,-0.176,-0.131,0.045,3.10227229471,0.189203672,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.09,0.141,0.0424122537292,1.6858298195,0.387190957843,QChem PBE0/def2-SVP DFT,-0.201,-0.112,0.089,2.6492400231,0.8694882845,46.8926914285
4837,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
4838,QChem B3LYP/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4839,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.13,0.045,2.65610165043,0.1619922875,252.346880717,QChem M06-2X/def2-SVP DFT,-0.233,-0.078,0.155,5.29144856229e-08,1.7402525885,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.2,-0.104,0.096,1.7518630433,0.8422769,32.0105287702
4840,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
4841,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.106,0.095,1.9211581132,0.8694882845,34.0053274909
4842,QChem B3LYP/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.077,0.156,5.61284421994e-09,1.7402525885,4.96384586664e-08,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
4843,QChem B3LYP/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.077,0.157,1.3792979675e-10,1.767463973,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4844,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4845,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.173,-0.13,0.043,1.88436571588,0.1075695185,269.602277502,QChem M06-2X/def2-SVP DFT,-0.231,-0.078,0.153,5.13456779941e-06,1.6858298195,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
4846,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
4847,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.173,-0.129,0.044,1.82379660278,0.1075695185,260.936459237,QChem M06-2X/def2-SVP DFT,-0.232,-0.077,0.155,5.20870905519e-08,1.713041204,4.67961234005e-07,QChem PBE0/def2-SVP DFT,-0.199,-0.104,0.095,1.80090951863,0.8150655155,34.0053274909
4848,QChem B3LYP/def2-SVP DFT,-0.193,-0.106,0.087,2.19174023646,0.6517972085,51.7516465031,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.077,0.157,1.3792979675e-10,1.767463973,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.201,-0.103,0.098,1.59209423959,0.8694882845,28.1807549529
4849,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
4850,QChem B3LYP/def2-SVP DFT,-0.192,-0.107,0.085,2.32652021075,0.624585824,57.3274063941,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.08,0.153,5.30032438648e-06,1.7402525885,4.68746187614e-05,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4851,QChem B3LYP/def2-SVP DFT,-0.193,-0.107,0.086,2.2989707754,0.6517972085,54.2835874937,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.234,-0.077,0.157,1.3792979675e-10,1.767463973,1.20103347817e-09,QChem PBE0/def2-SVP DFT,-0.201,-0.104,0.097,1.69893564863,0.8694882845,30.0718939897
4852,QChem B3LYP/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.106,0.094,1.97194123417,0.8422769,36.0318586839
4853,QChem B3LYP/def2-SVP DFT,-0.192,-0.108,0.084,2.43083800483,0.624585824,59.8978842035,QChem BP86/def2-SVP DFT,-0.175,-0.129,0.046,2.5671441467,0.1619922875,243.895341003,QChem M06-2X/def2-SVP DFT,-0.233,-0.081,0.152,2.62859582314e-05,1.7402525885,0.000232465823038,QChem PBE0/def2-SVP DFT,-0.201,-0.105,0.096,1.8084603676,0.8694882845,32.0105287702
4854,QChem B3LYP/def2-SVP DFT,-0.191,-0.108,0.083,2.4276435589,0.5973744395,62.5440316034,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.231,-0.081,0.15,0.000324425970986,1.6858298195,0.00296175730857,QChem PBE0/def2-SVP DFT,-0.199,-0.105,0.094,1.90823385821,0.8150655155,36.0318586839
4855,QChem B3LYP/def2-SVP DFT,-0.191,-0.107,0.084,2.32493347567,0.5973744395,59.8978842035,QChem BP86/def2-SVP DFT,-0.174,-0.129,0.045,2.20993100616,0.134780903,252.346880717,QChem M06-2X/def2-SVP DFT,-0.232,-0.081,0.151,9.47507852958e-05,1.713041204,0.000851260723918,QChem PBE0/def2-SVP DFT,-0.2,-0.105,0.095,1.86103381591,0.8422769,34.0053274909