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. Author manuscript; available in PMC: 2013 Sep 26.
Published in final edited form as: J Am Chem Soc. 2012 Sep 17;134(38):15970–15978. doi: 10.1021/ja306803v

Table 2.

Calculated Hydration Free Energy (kcal/mol) of Methylated Ammoniums Using AMOEBA Parameters Versus Experimental Values3

AMOEBA Kelley et al.3
Absolute Relative Absolute* Relative
NH4+ −73.429 0.0 180.7 0.0
CH3NH3+ −64.325 9.1 189.5 8.8
(CH3)2NH2+ −56.394 17.0 197.3 17.4
(CH3)3NH+ −49.336 24.1 204.8 24.1
(CH3)4N+ −43.215 30.2 N/A

Absolute* = scaled relative to the solvation of a proton