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
Descripción
Sumario: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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