Table 8. Computed Free Energies of Hydration using 1.27*CM5 Charges from Different Density Functional Methods (kcal/mol)^a.

	M06-2X	M06	M06-L	mPW1PW91	B3LYP	exptl.b	std. dev.
methanol	–4.31 ± 0.08	–4.36 ± 0.08	–4.08 ± 0.08	–4.19 ± 0.08	–4.01 ± 0.08	–5.10	0.15
ethane	2.88 ± 0.09	2.90 ± 0.09	2.90 ± 0.09	2.88 ± 0.09	2.90 ± 0.09	1.83	0.01
dimethyl sulfide	0.98 ± 0.10	1.15 ± 0.10	1.12 ± 0.10	0.91 ± 0.10	1.07 ± 0.10	–1.61	0.10
acetone	–3.42 ± 0.10	–3.62 ± 0.10	–3.09 ± 0.10	–3.37 ± 0.10	–3.21 ± 0.10	–3.81	0.20
acetamide	–12.06 ± 0.13	–12.03 ± 0.13	–11.65 ± 0.13	–12.44 ± 0.13	–11.92 ± 0.13	–9.71c	0.28
benzene	0.03 ± 0.17	0.31 ± 0.17	0.42 ± 0.17	0.00 ± 0.17	0.25 ± 0.17	–0.86	0.18
toluene	0.09 ± 0.18	0.40 ± 0.17	0.57 ± 0.17	0.10 ± 0.17	0.38 ± 0.17	–0.89	0.21
phenol	–5.04 ± 0.18	–4.94 ± 0.18	–4.70 ± 0.18	–5.18 ± 0.18	–4.80 ± 0.18	–6.62	0.19
aniline	–5.94 ± 0.19	–6.00 ± 0.18	–5.91 ± 0.18	–6.36 ± 0.18	–5.86 ± 0.18	–5.49	0.20
acetophenone	–4.25 ± 0.19	–4.47 ± 0.19	–3.81 ± 0.19	–4.44 ± 0.19	–3.96 ± 0.19	–4.58	0.29
average							0.18

^aAll methods used the 6-311+G(2df,2p) basis set.

^bRef (50).

^cRef (51).