Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)

We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) 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) an...

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Detalles Bibliográficos
Autores principales: Swart, Marcel, Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270058/
https://www.ncbi.nlm.nih.gov/pubmed/23823873
http://dx.doi.org/10.3390/molecules18077726
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author Swart, Marcel
Bickelhaupt, F. Matthias
author_facet Swart, Marcel
Bickelhaupt, F. Matthias
author_sort Swart, Marcel
collection PubMed
description We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) 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.
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spelling pubmed-62700582018-12-17 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−) Swart, Marcel Bickelhaupt, F. Matthias Molecules Article We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) 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. MDPI 2013-07-03 /pmc/articles/PMC6270058/ /pubmed/23823873 http://dx.doi.org/10.3390/molecules18077726 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Swart, Marcel
Bickelhaupt, F. Matthias
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title_full Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title_fullStr Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title_full_unstemmed Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title_short Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
title_sort benchmark study on the smallest bimolecular nucleophilic substitution reaction: h(−)+ch(4) → ch(4)+h(−)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270058/
https://www.ncbi.nlm.nih.gov/pubmed/23823873
http://dx.doi.org/10.3390/molecules18077726
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