Table 3.
RIMP2/cc-pVTZ | B3LYP/6–31G(d) | C36 | Drude-1 | Drude-2 | Drude-3 | |
---|---|---|---|---|---|---|
C7eq | 13.4 | 11.3 | 8.3 | 2.8 | 16.9 | 10.7 |
C5 | 10.2 | 11.6 | 8.8 | 24.4 | 4.5 | 9.3 |
PPII | 7.1 | 8.1 | 2.9 | 13.3 | 2.9 | 2.6 |
αR | 24.5 | 22.0 | 21.9 | 13.5 | 22.4 | 20.8 |
RIMP2/cc-pVTZ | B3LYP/6–31G(d) | C36 | Drude-1 | Drude-2 | Drude-3 | |
---|---|---|---|---|---|---|
C7eq | 13.4 | 11.3 | 8.3 | 2.8 | 16.9 | 10.7 |
C5 | 10.2 | 11.6 | 8.8 | 24.4 | 4.5 | 9.3 |
PPII | 7.1 | 8.1 | 2.9 | 13.3 | 2.9 | 2.6 |
αR | 24.5 | 22.0 | 21.9 | 13.5 | 22.4 | 20.8 |