Table 2. Comparisons between the BSE/evGW ΔEvert–a [aug-cc-pVTZ] Obtained Starting from M06-2X and PBE0 Kohn–Sham Eigenstates for a Subset of Compoundsa.
| molecule | BSE/evGW@M06-2X | BSE/evGW@PBE0 | TD-M06-2X | TD-PBE0 |
|---|---|---|---|---|
| I | 5.066 | 5.023 | 5.263 | 5.003 |
| VIII | 2.247 | 2.181 | 2.511 | 2.297 |
| XI | 2.226 | 2.189 | 2.495 | 2.449 |
| XXII | 3.552 | 3.467 | 3.737 | 3.483 |
| XXIV | 3.539 | 3.506 | 3.738 | 3.304 |
| XXXI | 2.477 | 2.419 | 2.682 | 2.408 |
| XXXIV | 2.931 | 2.847 | 3.191 | 2.930 |
| XLI | 4.425 | 4.288 | 4.496 | 4.217 |
| LXII | 2.972 | 2.877 | 3.154 | 2.894 |
| LXXIII | 3.869 | 3.795 | 3.937 | 3.555 |
a
On the right, the corresponding TD-DFT values [6-311++G(2df,2p)] are listed. All values are in eV and have been computed in gas-phase.