Table 5.

Free energies (kcal/mol) for 16 compounds using structures from Pubchem data.

Compound	Gnp	ΔGp	ΔGQM	ΔGtotal	Exptl51	Error
glycerol triacetate	2.33	−13.01	1.44	−9.23	−8.84	−0.39
benzyl chloride	1.34	−6.10	0.81	−3.94	−1.93	−2.01
m-bis(trifluoromethyl)benzene	2.22	−3.29	0.41	−0.66	1.07	−1.73
N,N-dimethyl-p-methoxybenzamide	1.94	−12.00	2.04	−8.02	−11.01	2.99
N,N-4-trimethylbenzamide	1.85	−10.59	1.77	−6.97	−9.76	2.79
bis-2-chloroethyl ether	1.44	−5.85	0.58	−3.82	−4.23	0.41
1,1-diacetoxyethane	1.66	−8.51	0.90	−5.94	−4.97	−0.97
1,1-diethoxyethane	1.53	−6.07	0.58	−3.96	−3.28	−0.68
1,4-dioxane	1.05	−5.13	0.49	−3.59	−5.05	1.46
diethyl propanedioate	1.83	−11.78	1.62	−8.33	−6.00	−2.33
dimethoxymethane	1.06	−4.61	0.34	−3.21	−2.93	−0.28
ethylene glycol diacetate	1.68	−9.63	1.4	−6.91	−6.34	−0.57
1,2-diethoxyethane	1.72	−5.68	0.44	−3.52	−3.54	−0.02
diethyl sulfide	1.22	−4.57	0.51	−2.84	−1.43	−1.41
phenyl formate	1.35	−6.61	0.90	−4.36	−4.08	−0.28
imidazole	0.82	−13.16	2.97	−9.28	−9.81	−0.53
RMS error						1.50
Average error						1.18