Table 6. MSE and MAE of the Solvation Free Energy in kcal/mol for 57 Nonpolar Solvents Computed Using the ESE-PM7 Model in Comparison with uESE-CM5 and SMD (Total of 1554 Entries).

	uESE-CM5		SMDb		ESE-PM7
solventa	MSE	MAE	MSE	MAE	MSE	MAE	SD
pentane (26)	–0.01	0.28	–0.22	0.35	–0.01	0.34	0.50
hexane (59)	–0.01	0.36	–0.01	0.52	0.03	0.48	0.65
heptane (69)	0.02	0.37	0.22	0.55	0.07	0.42	0.60
isooctane (32)	–0.03	0.39	–0.32	0.45	–0.02	0.39	0.55
octane (38)	–0.01	0.28	0.06	0.43	0.01	0.36	0.50
nonane (26)	–0.02	0.22	0.04	0.37	0.01	0.18	0.22
decane (39)	–0.04	0.30	0.02	0.43	–0.02	0.29	0.47
undecane (13)	0.02	0.33	0.27	0.49	0.05	0.40	0.46
dodecane (8)	–0.12	0.34	0.06	0.30	0.02	0.18	0.21
cyclohexane (92)	–0.04	0.46	0.32	0.60	–0.01	0.49	0.68
perfluorobenzene (15)	0.06	0.36	0.49	0.56	0.03	0.38	0.46
pentadecane (9)	–0.12	0.31	0.39	0.48	0.04	0.13	0.16
hexadecane (198)	–0.05	0.45	0.32	0.68	–0.04	0.45	0.71
decalin (27)	0.02	0.30	0.57	0.67	0.02	0.37	0.51
carbon tetrachloride (79)	0.01	0.35	0.02	0.53	0.02	0.45	0.60
isopropyltoluene (6)	0.02	0.22	0.49	0.49	0.01	0.15	0.17
mesitylene (7)	0.02	0.25	0.09	0.54	0.05	0.39	0.50
tetrachloroethene (10)	0.02	0.26	0.57	0.74	0.01	0.18	0.21
benzene (75)	0.14	0.51	0.58	0.81	0.20	0.71	1.05
sec-butylbenzene (5)	0.04	0.16	0.12	0.25	0.04	0.19	0.21
tert-butylbenzene (14)	0.03	0.25	0.09	0.40	0.04	0.29	0.44
butylbenzene (10)	0.03	0.26	0.34	0.50	0.05	0.32	0.45
trimethylbenzene (11)	0.01	0.21	0.23	0.46	0.02	0.20	0.28
isopropylbenzene (19)	–0.02	0.25	–0.05	0.39	–0.04	0.28	0.46
toluene (51)	0.01	0.30	0.35	0.58	–0.01	0.39	0.52
triethylamine (7)	–0.03	0.58	0.77	0.98	–0.01	0.60	0.82
xylene (48)	0.03	0.34	0.45	0.60	0.01	0.39	0.53
ethylbenzene (29)	–0.03	0.30	0.17	0.47	–0.04	0.35	0.46
carbon disulfide (15)	–0.13	0.43	0.12	0.65	–0.14	0.71	1.16
tetralin (9)	–0.31	0.71	–1.08	1.30	–0.35	0.71	1.17
dibutyl ether (15)	0.06	0.60	0.61	0.79	0.06	0.58	0.86
diisopropyl ether (22)	0.03	0.91	0.41	0.76	–0.01	1.00	1.23
hexadecyl iodide (9)	–0.03	0.23	–0.07	0.42	–0.02	0.17	0.22
phenyl ether (6)	–0.09	0.35	–1.05	1.05	–0.11	0.48	0.76
fluorooctane (6)	–0.01	0.06	–0.48	0.48	–0.02	0.14	0.18
ethoxybenzene (7)	–0.09	0.34	0.08	0.45	–0.13	0.47	0.74
anisole (8)	–0.05	0.27	0.31	0.51	–0.08	0.46	0.75
diethyl ether (72)	–0.01	0.78	0.26	0.82	0.03	0.89	1.13
bromoform (12)	–0.04	0.24	0.72	0.72	–0.05	0.26	0.44
iodobenzene (20)	–0.07	0.45	–0.20	0.34	–0.06	0.50	0.75
chloroform (109)	0.00	0.64	0.28	0.79	0.06	0.81	1.15
dibromoethane (10)	–0.10	0.34	0.63	0.70	–0.08	0.34	0.47
butyl acetate (22)	0.08	0.56	1.08	1.15	0.08	0.66	0.92
bromooctane (5)	–0.04	0.16	–0.88	0.88	–0.05	0.27	0.32
bromobenzene (27)	–0.07	0.39	–0.48	0.51	–0.05	0.51	0.70
fluorobenzene (7)	–0.13	0.51	–0.79	0.83	–0.16	0.69	0.96
chlorobenzene (38)	–0.07	0.39	–0.63	0.65	–0.03	0.47	0.66
chlorohexane (11)	–0.01	0.17	–1.10	1.10	–0.02	0.30	0.40
ethyl acetate (24)	0.10	0.85	0.99	1.10	0.01	0.97	1.34
acetic acid (7)	0.06	0.46	2.37	2.37	–0.01	0.73	0.98
aniline (10)	0.22	0.70	0.76	0.78	0.20	0.84	1.23
dimethylpyridine (6)	–0.05	0.59	0.13	0.69	0.00	0.52	0.62
tetrahydrofuran (7)	–0.13	0.58	0.33	0.77	–0.17	0.72	0.97
decanol (11)	0.06	0.62	1.17	1.22	0.11	0.91	1.00
tributyl phosphate (16)	0.04	0.54	0.38	0.56	0.02	0.43	0.52
nonanol (10)	0.03	0.83	0.67	0.73	0.09	1.33	1.44
dichloromethane (11)	–0.18	0.67	–0.61	0.65	–0.29	0.83	1.14
all nonpolar (1554)	–0.01	0.44	0.22	0.65	0.01	0.51	0.77

^aThe number of entries in the data set is given in parentheses.

^bCalculated using the Gaussian program package.⁴⁷