Table 1.

Solvent pressure and surface tension relationships. The intercept and slope were determined from a linear regression fit of γ_min(p) vs. p, where γ_min(p) is the value of γ which minimizes the RMSE at a given p. R² is the Pearson correlation coefficient value for the linear fit. Numbers in brackets indicate the 95% confidence interval for calculated values. RMSE_exp is the solvation energy error in units of RT = 0.592 kcal mol⁻¹ when using experimental values¹⁰ for p = 0.0248 kcal mol⁻¹ Å⁻³ and surface tension γ = 0.103 kcal mol⁻¹ Å⁻². RMSE_min is the error found when scanning the space of (p, γ) parameters and choosing the p_min and γ_min values which minimize the error.

Set	Alkanes	SAMPL0 (OPLS)	SAMPL0 (GAFF)	SAMPL2	Pooled
R2	0.99	0.99	0.99	0.98	0.99
Slope	−0.74	−0.75	−0.74	−0.77	−0.78
(Å)	[−0.80, −0.68]	[−0.80, −0.69]	[−0.80,−0.68]	[−0.84, −0.70]	[−0.83,−0.72]
Intercept	0.120	0.114	0.118	0.121	0.119
(kcal mol−1 Å−2)	[0.118, 0.122]	[0.112, 0.116]	[0.116, 0.120]	[0.119, 0.123]	[0.117, 0.121]
pmin	0.040	0.030	0.025	0.055	0.045
(kcal mol−1 Å−3)
γmin	0.090	0.090	0.100	0.080	0.085
(kcal mol−1 Å−2)
RMSEexp	1.03	4.69	4.12	3.61	3.72
(RT)
RMSEmin	0.32	3.47	4.12	3.27	3.21
(RT)