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 |
Values were taken from ref (83).