Table 1.

Average free energy estimates (in kcal/mol) for the second (vdW) step of a two-step TI calculation of the solvation free energy for the five test compounds. $\mathrm{\Delta }{G}_{\mathit{Solv}}^0$ gives the average free energy change for the five tested α_LJ-values. σ_SEM indicates the standard error of the mean estimate (Equations 10 and 11, C indicates the average curvature acc. to Equation 12.

Compound	αLJ	$\mathrm{\Delta }{G}_{\mathit{Solv}}^0$	σSEM	C
cyclohexane	0.3	2.28	0.106	0.25
	0.4	2.13	0.096	0.26
	0.5	2.05	0.087	0.26
	0.6	2.20	0.089	0.31
	0.7	2.12	0.085	0.28
chloride ion	0.3	4.75	0.052	0.17
	0.4	4.75	0.053	0.14
	0.5	4.72	0.055	0.15
	0.6	4.66	0.056	0.16
	0.7	4.79	0.056	0.16
ethanol	0.3	2.03	0.062	0.16
	0.4	1.90	0.056	0.19
	0.5	1.98	0.054	0.16
	0.6	2.01	0.054	0.17
	0.7	2.01	0.060	0.19
magnesium ion	0.3	−0.66	0.018	0.03
	0.4	−0.63	0.016	0.03
	0.5	−0.65	0.014	0.03
	0.6	−0.65	0.014	0.03
	0.7	−0.64	0.014	0.04
water	0.3	2.21	0.030	0.07
	0.4	2.21	0.029	0.08
	0.5	2.22	0.029	0.11
	0.6	2.18	0.029	0.09
	0.7	2.18	0.031	0.09