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

M. Swart; M. Sola; F.M. Bickelhaupt

doi:10.1002/jcc.20653

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 Journal › Article › Academic › peer-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 language	English
Pages (from-to)	1551-60
Journal	Journal of Computational Chemistry
Volume	28
Issue number	9
DOIs	https://doi.org/10.1002/jcc.20653
Publication status	Published - 2007

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

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10.1002/jcc.20653

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

Abstract

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