Table 7. Computed Absolute Free Energies of Hydration for 1.14*CM1A and 1.27*CM5 Charge Models (kcal/mol) for an Additional 20 Molecules^a.

molecule name	1.14*CM1A	1.27*CM5	OPLS_2005b	AM1-BCC/GAFFc	exptl.d
2,2-dimethylbutane	4.00	3.87	2.51	2.53	2.51
Z-2-pentene	2.59	2.72	2.31	2.55	1.31
cyclohexane	2.54	2.45	1.64	1.67	1.23
1-chloropropane	1.53	1.40	0.96	0.92	–0.33
hydrogen sulfide	1.43	1.23	1.01	–1.17	–0.70b
o-xylene	–1.09	0.42	–1.54	–0.52	–0.90
triethylamine	–1.40	–0.78	–1.07	–1.83	–3.22
propionitrile	–2.21	–4.56	–3.39	–1.27	–3.85
benzaldehyde	–4.46	–3.87	–2.97	–4.99	–4.02
2,2,2-trifluoroethanol	–1.27	–1.57	–3.81	–3.95	–4.31
2-propen-1-ol	–2.61	–3.00	–4.55	–3.23	–5.03
1,4-dioxane	–4.43	–5.23	–2.60	–4.35	–5.06
2-methylpyrazine	–3.07	–3.83	–3.33	–6.10	–5.51
azetidine	–4.62	–2.64	–3.45	–3.41	–5.56b
3-methylindole	–9.04	–5.78	–4.73	–6.55	–5.91
butanoic acid	–5.68	–6.08	–5.32	–5.46	–6.36
4-bromophenol	–5.74	–5.49	–5.56	–5.47	–7.12
morpholine	–5.86	–6.42	–5.54	–6.28	–7.17
Z-N-methylformamide	–9.67	–11.19	–6.63		–10.00b
E-N-methylformamide	–9.02	–10.43			–10.00e
mean unsigned error	1.47	1.31	1.33	1.02

^aResults obtained from a FEP annihilations; computed uncertainties are less than 0.25 kcal/mol.

^bRef (31b).

^cRef (26b).

^dRef (50).

^eRef (51).