B3LYP/6-31G^*

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

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

Orbitals

Gas phase

PCM

Orbitals

Gas phase

PCM

HOMO (39) (eV)

−6.7102

−6.7025

HOMO (43) (eV)

−7.2680

−7.2762

LUMO (40) (eV)

−1.5401

−1.5571

LUMO (44) (eV)

−1.8776

−1.9073

GAP (eV)

−5.1701

−5.1454

GAP (eV)

−5.3904

−5.3689