Table 6.
Complexation energies in kcal/mol, calculated at the full MP2/cc-pVTZ (counterpoise-corrected) and the SAPT2+/aug-cc-pVDZ level of theory. Both calculation types were performed on geometries optimized at the B3LYP-GD3BJ/6-311+G(d,p) level of theory. The results of the SAPT2+ decomposition are shown in the four rightmost columns.
| MP2 | SAPT2+ | Electrostatics | Exchange | Dispersion | Induction | |
|---|---|---|---|---|---|---|
| [N1111][DCA] | −87.4 | −86.1 | −90.2 | 25.2 | −11.2 | −9.9 |
| [N1111][TCM] | −78.8 | −77.9 | −79.7 | 21.4 | −10.4 | −9.2 |
| [P1111][DCA] | −88.7 | −87.5 | −91.6 | 26.5 | −12.4 | −10.1 |
| [P1111][TCM] | −79.9 | −79.0 | −80.8 | 22.7 | −11.5 | −9.3 |