B3LYP/6-31G^*

Compound

E (Hartrees)

m (D)

Gas phase

2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile

−494.3993

5.12

2-Chloro-4,6-dimethylpyridine-3-carbonitrile

−878.7631

5.53

Aqueous solution

2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile

−494.4116

7.07

2-Chloro-4,6-dimethylpyridine-3-carbonitrile

−878.7721

7.95