. 2023 Mar 15;19(7):2048–2063. doi: 10.1021/acs.jctc.2c01170

Table 5. Statistics Concerning the Discrepancies between Simulated and Experimental Properties with the GM, LB, and WH Combination Rules for 66 Molecules in Terms of Surface-Tension Coefficient (γ), Static Relative Dielectric Permittivity (ϵ), and Self-Diffusion Coefficient (D)^a.

	ρ_liq [kg m^–3]		ΔH_vap [kJ mol^–1]		γ [mN m^–1]		ϵ		D [ 10^–9 m² s^–1]
combination rule	RMSD	AVED	RMSD	AVED	RMSD	AVED	RMSD	AVED	RMSD	AVED
GM	30.0	2.0	2.8	0.1	5.9	–1.9	19.0	–7.0	0.6	0.1
LB	26.9	0.0	2.8	–0.1	6.8	–2.0	20.9	–7.9	0.6	0.2
WH	36.7	–5.6	2.9	0.0	7.3	–1.5	19.0	–6.5	0.7	0.1

The results for the 1447 molecules in terms of the experimental liquid densities ρ_liq, and vaporization enthalpies ΔH_vap are also shown. The root-mean-square (RMSD) and average (AVED) deviations are reported.

Table 5. Statistics Concerning the Discrepancies between Simulated and Experimental Properties with the GM, LB, and WH Combination Rules for 66 Molecules in Terms of Surface-Tension Coefficient (γ), Static Relative Dielectric Permittivity (ϵ), and Self-Diffusion Coefficient (D)a.

Table 5. Statistics Concerning the Discrepancies between Simulated and Experimental Properties with the GM, LB, and WH Combination Rules for 66 Molecules in Terms of Surface-Tension Coefficient (γ), Static Relative Dielectric Permittivity (ϵ), and Self-Diffusion Coefficient (D)^a.