Table 4.

Comparison of free energies (kcal/mol) for 16 compounds.

Compound	Gnp	ΔGp	ΔGQM	ΔGtotal	Exptl51	Error
glycerol triacetate	2.24	−12.73	1.35	−9.13	−8.84	−0.29
benzyl chloride	1.35	−6.29	0.82	−4.11	−1.93	−2.19
m-bis(trifluoromethyl)benzene	2.24	−2.63	0.36	−0.03	1.07	−1.10
N,N-dimethyl-p-methoxybenzamide	1.97	−11.24	1.85	−7.42	−11.01	3.58
N,N-4-trimethylbenzamide	1.86	−9.79	1.52	−6.41	−9.76	3.35
bis-2-chloroethyl ether	1.45	−6.34	0.55	−4.34	−4.23	−0.11
1,1-diacetoxyethane	1.65	−8.47	0.92	−5.90	−4.97	−0.93
1,1-diethoxyethane	1.50	−6.22	0.52	−4.20	−3.28	−0.92
1,4-dioxane	1.00	−6.00	0.66	−4.35	−5.05	0.70
diethyl propanedioate	1.81	−9.08	0.89	−6.38	−6.00	−0.38
dimethoxymethane	1.03	−5.11	0.48	−3.59	−2.93	−0.66
ethylene glycol diacetate	1.59	−9.00	1.03	−6.38	−6.34	0.04
1,2-diethoxyethane	1.54	−6.85	0.61	−4.70	−3.54	−1.16
diethyl sulfide	1.22	−4.32	0.41	−2.69	−1.43	−1.26
phenyl formate	1.37	−6.91	0.89	−4.65	−4.08	−0.57
imidazole	0.95	−14.10	3.29	−9.86	−9.81	−0.05
RMS error						1.50
Average error						1.08