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