TABLE III.

Solvation free energies in kcal/mol from QM/MM-NBB and MESS-E-QM/MM NBB calculations using M06-2X/6-31G*. MSE’ and RMSE’ are computed for molecules 2 through 21, against full QM/MM-NBB results (column 2).

molecule	QM/MM-NBB	MESS-E-QM/MM-NBB
1	−22.22±0.44	−22.04±0.42
2	−4.18±0.10	−4.27±0.13
3	−7.52±0.07	−7.47±0.08
4	−7.21±0.23	−7.09±0.25
5	−6.76±0.53	−6.51±0.46
6	−10.87±0.62	−10.37±0.51
9	−10.57±0.98	−10.27±0.91
10	−6.85±0.20	−6.70±0.19
11	−9.23±0.37	−9.10±0.38
12	−5.31±0.19	−5.25±0.20
13	−6.63±0.21	−6.52±0.21
14	−5.15±0.30	−5.29±0.36
15	−6.45±0.25	−6.53±0.30
16	−5.04±0.30	−5.07±0.30
17	−4.34±0.19	−4.49±0.21
19	−5.23±0.23	−5.05±0.21
20	−3.70±0.29	−3.64±0.30
21	−10.04±0.32	−9.95±0.38
22	−10.19±0.20	−10.09±0.18
23	−6.39±0.27	−6.33±0.27
24	−7.35±0.25	−7.48±0.28
MSE’		0.09
RMSE’		0.18