. Author manuscript; available in PMC: 2013 Oct 9.

Published in final edited form as: J Chem Theory Comput. 2012 Apr 3;8(10):3895–3801. doi: 10.1021/ct300180w

Table 5.

Computed Relative Free Energies of Hydration (kcal/mol)^a

PhX	OPLS-AA	OPLS-AAx	Expt^b
PhF	0.0	0.0	0.0
PhCl	0.12	0.06	−0.31
PhBr	−0.45	−0.39	−0.64
PhI	−0.21	−0.91	−0.94

Uncertainties (±σ) in the computed values are ca. 0.05 kcal/mol.

Ref. 23.