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. 2021 Jan 5;17(2):927–942. doi: 10.1021/acs.jctc.0c01135

Table 2. Error Measures for the Calculated Excitation Energies (in eV) of All, Valence, and Rydberg States of the Gordon Test Set110 (63, 32, and 31 States, Respectively).

  all
valence
Rydberg
method MAE ME MAX MAE ME MAX MAE ME MAX
CCSDa 0.11 0.10 0.49 0.17 0.17 0.49 0.04 0.04 0.14
CC2 0.18 –0.11 0.64 0.13 –0.01 0.53 0.24 –0.22 0.64
CIS(D) 0.21 –0.01 1.04 0.23 0.11 1.04 0.19 –0.15 0.57
CAM-B3LYPa 0.23 –0.09 0.89 0.15 0.10 0.64 0.32 –0.31 0.89
ωB97Xa 0.30 0.26 0.74 0.30 0.29 0.68 0.30 0.23 0.74
B2PLYPa 0.33 –0.28 0.98 0.19 –0.09 0.61 0.50 –0.50 0.98
B2GPPLYPa 0.24 –0.12 0.71 0.15 0.06 0.59 0.33 –0.32 0.71
ωB2PLYPa 0.21 0.12 0.61 0.25 0.25 0.61 0.16 –0.01 0.57
ωB2GPPLYPa 0.20 0.13 0.73 0.26 0.26 0.73 0.14 –0.01 0.57
RS-B88-LYP 0.18 –0.02 0.61 0.18 0.11 0.61 0.18 –0.16 0.39
PBE-QIDHa 0.16 0.13 0.52 0.22 0.22 0.49 0.09 0.02 0.52
PBE0-2 0.16 0.12 0.64 0.22 0.20 0.64 0.10 0.02 0.55
RS-PBE-PBE 0.15 0.03 0.61 0.18 0.13 0.61 0.11 –0.07 0.42
DSD-PBEP86 0.16 –0.04 0.59 0.11 0.08 0.39 0.21 –0.18 0.59
RS-PBE-P86 0.14 0.04 0.60 0.18 0.13 0.60 0.10 –0.05 0.44
a

Values were taken from ref (83).