. Author manuscript; available in PMC: 2017 Feb 6.

Published in final edited form as: J Phys Chem B. 2015 Jul 31;119(32):10275–10286. doi: 10.1021/acs.jpcb.5b01295

Table 4.

Solvation Free Energies of Mg²⁺ Ion in Water Computed with Different Force Fields

	AMBER (Aquist)	AMOEBA Thole = 0.39	AMOEBA Thole = 0.095	AMOEBA VAR POLAR	experiment
ΔG_solv(kcal/mol)	−436.2	−441.5	−414.5	−440.8	−435.4,⁶⁴ −437.4⁶⁵