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 |