Table 3. Calculated and Experimental pK_a’s of Nitrogen-Containing Small Aromatic Compounds Displayed in Figure 7 (M062X/6-31G**/SMD = MeCN/Water).

ID	experimental pKa (MeCN)	calculated pKa (MeCN)	ΔpKa (MeCN)	experimental pKa (water)	calculated pKa (water)	ΔpKa (water)
1	24.7730	24.13	–0.64	13.5049	13.02	–0.48
2	19.8330	20.60	0.77	NA	11.56
3	19.3630	19.43	0.07	NA	11.30
4	18.1130	17.74	–0.37	9.6050,51	9.07	–0.53
5	17.7830	17.40	–0.38	9.1752	9.02	–0.15
6	16.4430	16.70	0.26	9.3453	9.06	–0.28
7	16.0230	16.11	0.09	NA	8.76
8	15.9630	15.87	–0.09	NA	8.45
9	14.3230	15.03	–0.71	6.7850	6.43	–0.35
10	15.0830	14.77	–0.31	7.4351	7.70	0.27
11	13.9430	14.56	0.12	6.1350	5.85	–0.28
12	13.8830	14.26	0.38	6.8250	6.60	–0.22
13	14.0230	14.04	0.02	6.5850	7.00	0.42
14	14.3130	13.96	–0.35	6.0450	5.64	–0.40
15	13.7730	13.92	0.15	6.7250	6.32	–0.40
16	12.9830	13.11	0.13	5.8154	5.19	–0.38
17	12.5630	12.33	–0.23	5.2355	5.43	0.20
RMSE			0.39			0.27
MAD			0.33			0.21
MD			–0.05			–0.08