. Author manuscript; available in PMC: 2017 Jan 25.

Published in final edited form as: J Chem Theory Comput. 2015 Dec 11;12(1):332–344. doi: 10.1021/acs.jctc.5b00874

TABLE II.

Errors (in kcal/mol) in implicit hydration free energies for twelve molecules using SM8, SM12MK, SM12CHELPG, SMD models, and five density functionals and 6–31G* basis set.

model	error	BLYP	B3LYP	PBE0	M06-2X	ωB97X-D
SM8	MSE	−0.08	−0.14	−0.36	−0.07	−0.34
SM8	RMSE	1.09	1.09	1.08	1.06	1.11
SM12MK	MSE	−0.35	−0.72	−1.08	−1.09	−1.13
SM12MK	RMSE	0.79	1.02	1.37	1.38	1.42
SM12CHELPG	MSE	−0.26	−0.61	−0.92	−0.95	−0.98
SM12CHELPG	RMSE	0.75	0.94	1.25	1.26	1.30
SMD	MSE	0.73	0.34	−0.04	−0.05	−0.09
SMD	RMSE	1.18	0.87	0.78	0.78	0.77