Table 6. IEs for the Dimers Optimized at the B97M-rV/def2-TZVP Level of Theory (kcal/mol) (c Indicates BSSE Correction).
| B97M-rV | B97M-rVc | SAPT(DFT) | SAPT(DFT) | |
|---|---|---|---|---|
| molecule | def2-TZVP | def2-TZVP | def2-SVP | def2-TZVP |
| 0 | –23.1 | –21.6 | –16.5 | –23.9 |
| 1 | –31.1 | –29.2 | –19.7 | –29.7 |
| 2 | –32.5 | –30.2 | –21.1 | –30.1 |
| 3 | –53.5 | –50.0 | –37.7 | |
| 4 | –62.3 | –58.6 | –42.7 |