. 2015 Dec 21;143(23):234111. doi: 10.1063/1.4937166

TABLE II.

Comparison between traditional and QXD models. Calculated QM/MM solvation free energies for a series different chlorine-containing compounds, using two parameterizations of the traditional Lennard-Jones model, one made to produce the chloride solvation free energy and the other to capture the CH₃Cl solvation free energy, and then a single parameterization of the QXD density-dependent interaction model. Free energies provided are in kcal/mol.

	ΔG, solvation free energy
Compound	Experimental^79–84	LJ_Cl⁻	LJ_CH₃Cl	QXD
Cl⁻ Anion	−89.1	−89.21	−125.67	−89.64
CH₃Cl	−1.02 to 0.31	5.64	0.34	0.53
CH₂Cl₂	−1.90 to −0.65	8.11	0.14	−1.37
CHCl₃	−1.78 to −0.38	11.43	0.62	0.33
CCl₄	−0.64 to 1.10	14.66	2.37	1.20
CCl₃CHCl₂	−2.32 to −0.24	17.63	1.51	0.28
CCl₃CCl₃	−1.57 to −0.93	33.84	4.53	2.94