diff --git "a/processing/output/table51.csv" "b/processing/output/table51.csv"
new file mode 100644--- /dev/null
+++ "b/processing/output/table51.csv"
@@ -0,0 +1,4856 @@
+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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