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

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

1,2,*  and 3,4
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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