Table 3. Aqueous Solvation Free Energies (kcal mol⁻¹) from SM6 and SM8 with the 6-31G(d) Basis Set, with Two Different Charge Models, CM4 and CM4M, and with Gas-Phase Geometries Optimized with the Same Density Functional and Basis Set as the Solution Calculations, As Compared to Experiment.

molecule	SM6 mPW1/CM4	SM8 mPW1/CM4	SM8 M06-2X/CM4	SM8 M06-2X/CM4M	expt
benzyl bromide	−2.44	−2.63	−2.28	−2.64	−2.38
benzyl chloride	−2.39	−2.48	−2.06	−2.48	−1.93
bis(2-chloroethyl) ether	−2.92	−2.71	−2.38	−2.72	−4.23
1,1-diacetoxyethane	−6.83	−6.74	−5.75	−6.71	−4.97
1,1-diethoxyethane	−2.17	−2.03	−1.57	−1.98	−3.28
1,2-diethoxyethane	−3.07	−2.84	−2.29	−2.83	−3.54
diethyl propanedioate	−6.03	−6.06	−5.03	−5.94	−6.00
diethyl sulfide	−0.58	−0.49	−0.31	−0.47	−1.43
dimethoxymethane	−3.01	−2.60	−2.07	−2.59	−2.93
N,N-dimethyl-p-methoxybenzamide	−8.27	−8.56	−7.50	−8.61	−11.01
1,4-dioxane	−5.94	−5.34	−4.69	−5.32	−5.05
ethylene glycol diacetate	−7.37	−7.28	−5.72	−6.60	−6.34
glycerol triacetate	−10.29	−10.17	−8.24	−9.55	−8.84
imidazole	−8.60	−9.08	−8.66	−9.34	−9.81
phenyl formate	−4.05	−4.02	−3.28	−4.14	−3.82
m-bis(trifluoromethyl)benzene	1.00	0.87	1.49	0.90	1.07
N,N,4-trimethylbenzamide	−6.65	−7.16	−6.30	−7.24	−9.76
MSE	0.27	0.29	1.04	0.35
MUE	1.00	0.95	1.14	0.86
RMSE	1.33	1.21	1.50	1.14