B3LYP/6-31G^*
2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile			2-Chloro-4,6-dimethylpyridine-3-carbonitrile
Atoms	Gas phase	PCM	Atoms	Gas phase	PCM
1 C	−14.619	−14.619	1 C	−14.617	−14.617
2 C	−14.690	−14.691	2 C	−14.671	−14.672
3 C	−14.688	−14.688	3 C	−14.676	−14.675
4 C	−14.723	−14.723	4 C	−14.708	−14.708
5 C	−14.673	−14.673	5 C	−14.662	−14.662
6 H	−1.085	−1.085	6 H	−1.073	−1.072
7 N	−18.349	−18.348	7 N	−18.336	−18.335
8 C	−14.726	−14.726	8 C	−14.721	−14.720
9 H	−1.098	−1.098	9 H	−1.093	−1.092
10 H	−1.098	−1.098	10 H	−1.093	−1.092
11 H	−1.101	−1.101	11 H	−1.095	−1.095
12 C	−14.720	−14.720	12 C	−14.711	−14.711
13 H	−1.094	−1.094	13 H	−1.085	−1.084
14 H	−1.098	−1.098	14 H	−1.085	−1.084
15 H	−1.094	−1.094	15 H	−1.089	−1.088
16 C	−14.716	−14.717	16 C	−14.704	−14.704
17 N	−18.377	−18.377	17 N	−18.364	−18.364
18 O	−22.261	−22.262	18 Cl	−64.367	−64.368
19 H	−0.948	−0.948