Descriptors

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

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

Gas phase

PCM

Gas phase

PCM

c = ?[E(LUMO) ? E(HOMO)]/2 (eV)

−2.5850

−2.5727

−2.6952

−2.6844

m = [E(LUMO) + E(HOMO)]/2 (eV)

−4.1251

−4.1251

−4.5728

−4.5917

h = [E(LUMO) ? E(HOMO)]/2 (eV)

2.5850

2.5727

2.6952

2.6844

S = 1/2h (eV)

0.1934

0.1943

0.1855

0.1862

w = m²/2h (eV)

3.2914

3.3071

3.8792

3.9271