THE JOURNAL OF CHEMICAL PHYSICS 143, 219901 (2015)
Erratum: “Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching” [J. Chem. Phys. 143, 194505 (2015)] Jicun Li and Feng Wanga) Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA
(Received 17 November 2015; accepted 20 November 2015; published online 1 December 2015) [http://dx.doi.org/10.1063/1.4936923] We made a mistake when we calculated the ∆GODL 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 ∆GODL, 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 (∆G slv) can be calculated by multiplying the solvation free energy determined with BAR (∆Gsim) by 1.564 (see text) and add the correction term (∆Gcorr).
1J.
Ion/salt
∆Gsim
∆G corr
∆Gslv (MP2-AFM)
∆Gslv (fudged)
∆Gslv (expt.)
Error (%)
Na+ Na(lc)+ K+ Cl− Br−
−228.44 −192.40 −161.79 −279.48 −259.36
−105.97 −105.97 −105.97 141.85 141.85
−463.72 −407.28 −359.34 −295.83 −264.32
−455.72 −399.28 −351.34 −303.83 −272.32
−423.8 −423.8 −352.0 −304.2 −277.4
7.5 −5.8 −0.2 −0.1 −1.8
NaCl Na(lc)Cl NaBr Na(lc)Br KCl KBr
−507.92 −471.88 −487.80 −451.76 −441.27 −421.15
35.88 35.88 35.88 35.88 35.88 35.88
−759.55 −703.11 −728.04 −671.60 −655.18 −623.66
−728.0 −728.0 −701.2 −701.2 −656.2 −629.4
4.3 −3.4 3.8 −4.2 −0.2 −0.9
Li and F. Wang, J. Chem. Phys. 143(19), 194505 (2015).
a)[email protected]
0021-9606/2015/143(21)/219901/1/$30.00
143, 219901-1
© 2015 AIP Publishing LLC
Erratum: “Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching” [J. Chem. Phys. 143, 194505 (2015)] Jicun Li and Feng Wanga) Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA
(Received 17 November 2015; accepted 20 November 2015; published online 1 December 2015) [http://dx.doi.org/10.1063/1.4936923] We made a mistake when we calculated the ∆GODL 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 ∆GODL, 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 (∆G slv) can be calculated by multiplying the solvation free energy determined with BAR (∆Gsim) by 1.564 (see text) and add the correction term (∆Gcorr).
1J.
Ion/salt
∆Gsim
∆G corr
∆Gslv (MP2-AFM)
∆Gslv (fudged)
∆Gslv (expt.)
Error (%)
Na+ Na(lc)+ K+ Cl− Br−
−228.44 −192.40 −161.79 −279.48 −259.36
−105.97 −105.97 −105.97 141.85 141.85
−463.72 −407.28 −359.34 −295.83 −264.32
−455.72 −399.28 −351.34 −303.83 −272.32
−423.8 −423.8 −352.0 −304.2 −277.4
7.5 −5.8 −0.2 −0.1 −1.8
NaCl Na(lc)Cl NaBr Na(lc)Br KCl KBr
−507.92 −471.88 −487.80 −451.76 −441.27 −421.15
35.88 35.88 35.88 35.88 35.88 35.88
−759.55 −703.11 −728.04 −671.60 −655.18 −623.66
−728.0 −728.0 −701.2 −701.2 −656.2 −629.4
4.3 −3.4 3.8 −4.2 −0.2 −0.9
Li and F. Wang, J. Chem. Phys. 143(19), 194505 (2015).
a)[email protected]
0021-9606/2015/143(21)/219901/1/$30.00
143, 219901-1
© 2015 AIP Publishing LLC
