E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study

A.P. Bento, M. Sola, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and S
Original languageEnglish
Pages (from-to)929-940
JournalJournal of Chemical Theory and Computation
Volume4
Issue number6
DOIs
Publication statusPublished - 2008

Bibliographical note

N)2 reacti

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