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Molecules 2013, 18(7), 7726-7738; doi:10.3390/molecules18077726

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H

1
Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain
2
Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain
3
Department of Theoretical Chemistry & Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
4
Institute of Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
*
Author to whom correspondence should be addressed.
Received: 20 May 2013 / Revised: 3 June 2013 / Accepted: 28 June 2013 / Published: 3 July 2013
(This article belongs to the Special Issue Electrophilic & Nucleophilic Substitution)
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Abstract

We report here a benchmark study on the bimolecular nucleophilic substitution (SN2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.
Keywords: SN2 reaction; density functional theory; benchmark study; coupled cluster theory; bimolecular substitution; gas phase reactivity SN2 reaction; density functional theory; benchmark study; coupled cluster theory; bimolecular substitution; gas phase reactivity
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Swart, M.; Bickelhaupt, F.M. Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H. Molecules 2013, 18, 7726-7738.

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