| B3LYP/6-31G*a | |||||
| 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 2-Chloro-4,6-dimethylpyridine-3-carbonitrile | ||||
| Volume (Å3) | |||||
| Gas phase | PCM | DV | Gas phase | PCM | DV |
| 162.5 | 163.0 | 0.5 | 171.5 | 171.3 | −0.2 |
| Solvation energies (kJ/mol) | |||||
| DGu | −32.26 | DGuncorr | −23.61 | DGu | −32.26 |
| DGTotalne | 19.02 | DGne | 16.01 | DGTotalne | 19.02 |
| DGc | −13.24 | DGcorrected | −7.6 | DGc | −13.24 |