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

Marcel Swart1, Miquel Solà1, F Matthias Bickelhaupt1

  • 1Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, E-17071 Girona, Spain, Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, E-08010 Barcelona, Spain, and Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed

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