Table 5. Computed Energies (kcal/mol) for the Subtractive Method.
| monoanion donor | monoanion acceptor | dianion donor | dianion acceptor | |
|---|---|---|---|---|
| SP | –25.4 | –18.2a | –20.9 | –16.8a |
| B | –21.2 | –16.2a | –18.8 | –14.8a |
| AB | –17.8 | –14.8a | –15.7 | –13.5a |
| –TS | –19.5 | –9.0a | –12.1 | –13.0a |
| OPT | –14.5 | 0.0 | –12.0 | 0.0 |
Inappropriate reference state that is not open.