. 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 I.

Errors (in kcal/mol) in implicit hydration free energies for SAMPL4 molecules using SM8, SM12MK, SM12CHELPG, and SMD models, and five density functionals and with the 6–31G* basis set. MSE’ and RMSE’ are computed for molecules 2 through 21.

model	error	BLYP	B3LYP	PBE0	M06-2X	ωB97X-D
SM8	MSE’	0.84	0.76	0.43	1.03	0.42
SM8	RMSE’	1.04	0.96	0.75	1.21	0.72
SM12MK	MSE’	0.46	−0.19	−0.75	−0.71	−0.85
SM12MK	RMSE’	0.99	1.07	1.58	1.54	1.60
SM12CHELPG	MSE’	0.63	0.03	−0.45	−0.42	−0.55
SM12CHELPG	RMSE’	0.93	0.82	1.17	1.14	1.18
SMD	MSE’	1.66	0.84	0.18	0.22	0.07
SMD	RMSE’	1.89	1.24	1.06	1.05	1.01