Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods

M. Swart, M. Sola, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S
Original languageEnglish
Pages (from-to)1551-60
JournalJournal of Computational Chemistry
Volume28
Issue number9
DOIs
Publication statusPublished - 2007

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