Erratum: Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors

Longkun Xu, Michelle L. Coote

Research output: Contribution to journalComment/debate

1 Citation (Scopus)

Abstract

Correction to pKa Values in Acetonitrile. We inadvertently used the aqueous solvation free energy of proton in pKa calculations in acetonitrile in the original version. Here we recalculate all pKas in acetonitrile using the experimental value of the solvation free energy of proton as -260.2 kcal/mol as taken from ref 1. All calculated pKa values in tab pKa calculations in our original Supporting Information have been corrected; see the corrected Supporting Information. It can be seen that the accuracy of pKa calculations in acetonitrile reported previously is underestimated. When using the correct solvation free energy of the proton in acetonitrile, our calculated pKa results are much improved compared that reported previously. Figures 3 and 5 and Supporting Information Tables S11 and S12 have been changed. In our original work, based on the results in the original Figure 5, we concluded the optimal ESF value of neutrals in acetonitrile might need a slight change. While here, 2-1-4 gives the smallest overall MAE, which proves using the ESF values obtained from our benchmarking gives the best results among all possible ESF combinations and does not need further change.

Original languageEnglish
Pages (from-to)816-817
Number of pages2
JournalJournal of Chemical Theory and Computation
Volume16
Issue number1
DOIs
Publication statusPublished - 14 Jan 2020
Externally publishedYes

Keywords

  • PCM
  • electrostatic scaling factor (ESF)
  • PCM-UAHF
  • PCM-UAKS
  • solvent molecules
  • isodesmic methods
  • Systematic error

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