. Author manuscript; available in PMC: 2013 Feb 26.

Published in final edited form as: Theor Chem Acc. 2012 Feb 26;131(3):1138. doi: 10.1007/s00214-012-1138-6

Table 3.

Hydration free energy (kcal/mol) of ionic molecules and their corresponding salt

Molecule	ΔG_exp	ΔG_{salt exp}	ΔG_AMOEBA	ΔG_{salt AMOEBA}
(CH3)2PH2+	−57	−131.5	−47.87	−134.37
CH3PH3+	−63	−137.5	−51.80	−138.30
(CH3)2SH+	−64.5	−139	−51.53	−138.03
CH3SH2+	−74	−148.5	−57.54	−144.04
CH3NH3+	−76.4	−150.9	−68.16	−154.66
(CH3)2NH2+	−68.6	−143.1	−63.01	−149.51
HC(OH)NH2+	−78	−152.5	−67.31	−153.81
C6H5NH3+	−72.4	−146.9	−63.15	−149.65
C5H5NH+	−58	−132.5	−52.19	−138.69
imidazoleH+	−64	−138.5	−54.45	−140.95
CH3C(OH)CH3+	−77.1	−151.6	−53.57	−140.07
(CH3)2OH+	−79.7	−154.2	−59.01	−145.51
CH3CH2OH2+	−88.4	−162.9	−68.32	−154.82
CH3OH2+	−93	−167.5	−73.75	−160.25
CH3O−	−95	−198.2	−105.67	−197.47
HCO2−	−76.2	−179.4	−91.27	−183.07
CH3S−	−73.8	−177	−85.13	−176.93
C6H5S−	−63.4	−166.6	−67.25	−159.05