Correction: BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: Assessment of density functional approximations and basis set incompleteness potentials

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-De-La-Roza, Gino A. Dilabio

Research output: Contribution to journalComment/debate

8 Citations (Scopus)

Abstract

The reference data for a few barrier heights and reaction energies in our original article were incorrect due to convergence of the self-consistent-field (SCF) energy to spurious minima. The systems affected are from the following reactions (see Table 1 in the original article):Radical rearrangement and addition (I): reactions 41 (P), 45 (TS), and 47 (P)Halogen atom transfer (III): reactions 9 (R and TS), 16 (R and TS), and 19 (R and TS)Hydrogen atom transfer (IV): reactions 32 (TS), 33 (TS), 34 (TS), 40 (TS), 75 (TS), 80 (R and TS), 86 (TS), and 88 (TS)where the “R”, “P”, and “TS” abbreviations stand for reactant, product, and transition state and indicate the molecules affected. In addition, the reference energies used for the DFT comparison in the original article were DLPNO-CCSD(T)/aug-cc-pVTZ instead of the focal-point data.
Original languageEnglish
Pages (from-to)4041-4044
Number of pages4
JournalJournal of Chemical Theory and Computation
Volume18
Issue number6
DOIs
Publication statusPublished - 14 Jun 2022
Externally publishedYes

Keywords

  • Basis sets
  • chemical reactions
  • energy
  • molecules
  • organic reactions

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