Table 13.

Free energies of solvation, kcal/mol

Alcohol	CHARMM22			Drude				Exp
	LRCa	ΔGsolv	%diff	LRCa	ΔGuncorr	ΔGsolv	%diff	ΔGsolv
MeOH	−0.20	−4.98 (0.08)	−3	−0.26	−5.20 (0.19)	−4.64 (0.18)	−9	−5.11b
EtOH	−0.31	−5.34 (0.12)	7	−0.35	−5.66 (0.31)	−4.97 (0.13)	−1	−5.01b
2-PrOH	−0.39	−5.07 (0.09)	7	−0.45	−6.06 (0.23)	−4.82 (0.16)	1	−4.76b
2-BuOH	−0.45	−4.93 (0.27)	8	−0.57	−6.11 (0.18)	−4.75 (0.43)	4	−4.57c
1-PrOH	−0.42	−5.33 (0.24)	10	−0.46	−5.38 (0.16)	−4.85 (0.15)	0	−4.83b
1-BuOH	−0.53	−5.60 (0.21)	19	−0.57	−5.72 (0.16)	−4.67 (0.23)	−1	−4.72b
Aver			9				−1

^aThe long range correction (LRC) is estimated for dispersion forces. In the polarizable model, ΔG_uncorr represents free energy obtained using standard combining rule for intermolecular LJ interactions and ΔG_solv is free energy that included an off-diagonal (i.e. NBFIX) for the O_alcohol…O_water LJ parameters (R_min=3.60, ε=0.18 for primary alcohols, and R_min=3.60, ε=0.21 for secondary alcohols).

^bExperimental results as reported in reference ⁹²

^creference.⁹³