Halogen and Chalcogen Binding Dominated by Density-Driven Errors

Yeil Kim, Suhwan Song, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Dispersion corrections of various kinds usually improve DFT energetics of weak noncovalent interactions. However, in some cases involving molecules or halides, especially those with σ-hole interactions, the density-driven errors of uncorrected DFT are larger than the dispersion corrections. In these abnormal situations, HF-DFT (using Hartree-Fock densities instead of self-consistent densities) greatly improves bond energies, while dispersion corrections can even worsen the results. On the other hand, pnictogen bonds and the S22 data set are normal and are not improved by this procedure. Such effects should be accounted for when parametrizing dispersion interactions.

Original languageEnglish
Pages (from-to)295-301
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume10
Issue number2
DOIs
Publication statusPublished - 2019 Jan 17

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All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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