. 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 1.

Methylammonium Ion --- Water Dimer Results after adjusting N and HN vdW Parameters.

	QM (MP2/6-311++G** opt., MP2/aug-cc-pVTZ single point with BSSE)	AMOEBA
N(MeAm+)-O(water)	2.75 Angstrom	2.78 Angstrom
C(MeAm+)-O(water)	3.50 Angstrom	3.53 Angstrom
Intermolecular Energy	−18.30 kcal/mol (after BSSE) −18.92 kcal/mol (before BSSE)	−18.74 kcal/mol