Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy

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

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Herein we provide a detailed account on how the potential energy surfaces of the E2 and S
Original languageEnglish
Pages (from-to)3145-3152
JournalJournal of Chemical Theory and Computation
Issue number6
DOIs
Publication statusPublished - 2010

Fingerprint

Dive into the research topics of 'Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy'. Together they form a unique fingerprint.

Cite this