B3LYP/6-31G*

Parameter (a.u.)

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

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

Gas phase

PCM

Gas phase

PCM

r(rc)

0.0217

0.0217

0.0220

0.0220

Ñ2r(rc)

0.1694

0.1694

0.1717

0.1719

l1

−0.0171

−0.0171

−0.0176

−0.0176

l2

0.0876

0.0876

0.0883

0.0874

l3

0.0988

0.0988

0.1009

0.1021

|l1|/l3

0.1730

0.1730

0.1744

0.1724