Erratum: Development of a solvent-polarizable three-dimensional reference interaction-site model theory (J. Chem. Phys. (2020) 152 (114108) DOI: 10.1063/5.0004173)

Norio Yoshida, Tsuyoshi Yamaguchi

研究成果: Contribution to journalComment/debate査読

抄録

We found a bug in the program code that affects the results in the original article.1 Revised figures and a table based on the corrected program code are given as follows. Corrections are also applied to the supplementary material. The comparisons for all the results are given in the supplementary material. Due to the bug in the program code, the effects of the polarized solvent charge on the distribution functions were underestimated. As a result, the solvation free energy and polarized charge density were also affected. In Fig. 1, the polarized charge density and distribution functions of water around chloride ion are compared as an example. As can be seen in Figs. 1(c) 1(f), the distribution slightly changes in the vicinity of ions while the overall change is very small. As a result, the polarized charge density also changes only slightly in the vicinity of the ion [see Figs. 1(a) and 1(b)]. In Table I, the solvation free energy is compared. The solvation free energies slightly increase by the correction. In most cases, the difference is less than 1 kcal mol-1. In the case of divalent calcium ion, the change, -3.7 kcal mol-1, is slightly large because of greater polarization of solvent molecules in the vicinity of ions. As a whole, the correction produces slight changes in the results, but does not affect the qualitative results and the main argument of this paper.

本文言語英語
論文番号0010622
ジャーナルJournal of Chemical Physics
152
18
DOI
出版ステータス出版済み - 5 14 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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