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. 2015 Sep 28;11(11):5340–5359. doi: 10.1021/acs.jctc.5b00619

Table 4. Results of a Statistical Analysis Performed by Accounting for Solvent Effects with Various Modelsa.

method solvent MSE MAE SD Max(+) Max(−) R2
TD-M06-2X gas 0.264 0.279 0.214 0.142 –0.783 0.859
  LR,eq 0.064 0.168 0.193 0.324 –0.465 0.886
  cLR,eq 0.220 0.235 0.182 0.143 –0.755 0.898
  cLR,neq 0.221 0.236 0.183 0.143 –0.758 0.897
  cLR,eq (SMD) 0.209 0.225 0.177 0.143 –0.728 0.904
CIS(D) gas 0.293 0.312 0.231 0.579 –0.864 0.886
  LR,eq 0.094 0.176 0.196 0.380 –0.545 0.926
  cLR,eq 0.249 0.263 0.195 0.467 –0.669 0.919
  cLR,eq (SMD) 0.239 0.254 0.195 0.446 –0.669 0.921
ADC(2) gas 0.010 0.153 0.195 0.449 –0.424 0.907
  LR,eq –0.189 0.215 0.168 0.534 –0.302 0.937
  cLR,eq –0.034 0.141 0.177 0.564 –0.405 0.923
  cLR,eq (SMD) –0.044 0.146 0.180 0.618 –0.414 0.922
CC2 gas 0.072 0.148 0.179 0.281 –0.474 0.907
  LR,eq –0.128 0.163 0.147 0.489 –0.288 0.940
  cLR,eq 0.028 0.131 0.165 0.468 –0.412 0.921
  cLR,eq (SMD) 0.018 0.133 0.167 0.522 –0.412 0.920
SCS-CC2 gas 0.243 0.247 0.159 0.064 –0.708 0.927
  LR,eq 0.044 0.110 0.133 0.254 –0.384 0.952
  cLR,eq 0.199 0.204 0.128 0.126 –0.559 0.952
  cLR,eq (SMD) 0.189 0.196 0.128 0.180 –0.481 0.953
SOS-CC2 gas 0.326 0.326 0.161 –0.048 –0.854 0.926
  LR,eq 0.129 0.158 0.148 0.198 –0.683 0.940
  cLR,eq 0.282 0.282 0.125 –0.041 –0.705 0.955
  cLR,eq (SMD) 0.271 0.272 0.124 0.013 –0.627 0.955
BSE/GW gas 0.062 0.182 0.220 0.400 –0.538 0.858
  LR,eq –0.137 0.187 0.178 0.548 –0.216 0.906
  cLR,eq 0.018 0.147 0.177 0.401 –0.452 0.905
  cLR,eq (SMD) 0.008 0.141 0.171 0.401 –0.425 0.911
a

MSE, MAE, and SD are, respectively, the mean signed error, mean absolute error, and standard deviation with respect to experimental values and are given in eV. Max(+) and Max(−) are the largest positive and negative deviations (eV). R2 is the determination coefficient obtained by comparing experimental and theoretical data. Note that the MSE are computed as theory-experiment. For TD-M06-2X, only the results obtained with the largest atomic basis set are displayed. The default PCM model is applied except for when noted as SMD.