Erratum: “Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching” [J. Chem. Phys. 143, 194505 (2015)]

We made a mistake when we calculated the ΔG_ODL correction term.¹ Although the mistake does not change the salt solvation free energies, it changes the single ion hydration free energies and significantly reduces the need for the fudge factor. With the correct ΔG_ODL, the optimal fudge factor became 8 kJ/mol for the cations and −8 kJ/mol for the anions. These values are smaller than the experimental uncertainties in determining single ion hydration free energies. The updated Table IV is provided below.

TABLE IV.

The solvation free energy for the single ions and the salts (kJ/mol). The MP2-AFM solvation free energy (ΔG_slv) can be calculated by multiplying the solvation free energy determined with BAR (ΔG_sim) by 1.564 (see text) and add the correction term (ΔG_corr).

Ion/salt	ΔGsim	ΔGcorr	ΔGslv (MP2-AFM)	ΔGslv (fudged)	ΔGslv (expt.)	Error (%)
Na+	−228.44	−105.97	−463.72	−455.72	−423.8	7.5
Na(lc)+	−192.40	−105.97	−407.28	−399.28	−423.8	−5.8
K+	−161.79	−105.97	−359.34	−351.34	−352.0	−0.2
Cl−	−279.48	141.85	−295.83	−303.83	−304.2	−0.1
Br−	−259.36	141.85	−264.32	−272.32	−277.4	−1.8
NaCl	−507.92	35.88	−759.55		−728.0	4.3
Na(lc)Cl	−471.88	35.88	−703.11		−728.0	−3.4
NaBr	−487.80	35.88	−728.04		−701.2	3.8
Na(lc)Br	−451.76	35.88	−671.60		−701.2	−4.2
KCl	−441.27	35.88	−655.18		−656.2	−0.2
KBr	−421.15	35.88	−623.66		−629.4	−0.9