Table 7.

Comparison of total electrostatic energy (kcal/mol) and electrostatic solvation energy (kcal/mol) obtained with the partial charge approach and with the direct use of charge density.

	Partial Charge approach				Charge density approach
Compound	Vacuum	Solution	ΔGp		Vacuum	Solution	ΔGp
glycerol triacetate	2443.64	2456.10	−12.46		704426.41	704439.14	−12.73
benzyl chloride	210.88	215.93	−5.04		341037.68	341043.97	−6.29
m-bis(trifluoromethyl)benzene	1472.87	1476.12	−3.25		669772.11	669774.74	−2.63
N,N-dimethyl-p-methoxybenzamide	1068.47	1077.68	−9.21		533551.77	533563.01	−11.24
N,N-4-trimethylbenzamide	866.22	873.91	−7.69		396325.28	396335.07	−9.79
bis-2-chloroethyl ether	315.5	319.77	−4.23		478232.71	478239.05	−6.34
1,1-diacetoxyethane	1754.93	1763.19	−8.25		471728.52	471736.99	−8.47
1,1-diethoxyethane	613.59	618.04	−4.45		332415.49	332421.71	−6.22
1,4-dioxane	316.81	322.47	−5.65		286515.14	286521.15	−6.00
diethyl propanedioate	1726.22	1734.06	−7.84		434796.12	434805.20	−9.08
dimethoxymethane	517.65	522.18	−4.55		258225.34	258230.45	−5.11
ethylene glycol diacetate	1768.99	1777.45	−8.46		434943.17	434952.17	−9.00
1,2-diethoxyethane	484.14	488.46	−4.32		343486.83	343493.67	−6.85
diethyl sulfide	133.21	135.59	−2.39		223784.37	223788.70	−4.32
phenyl formate	876.50	884.3	−7.85		328961.95	328968.86	−6.91
imidazole	944.38	955.65	−11.27		199535.85	199549.02	−13.16