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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
Swart, Marcel; Bickelhaupt, Friedrich Matthias
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
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), the DIUE of the Generalitat de Catalunya (project number 2009SGR528, and Xarxa de Referencia en Qu mica Terica i Computacional), the National Research School Combination-Catalysis (NRSC-C), and the Netherlands Organization for Scientific Research (NWO-CW). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003
Funcional de densitat, Teoria del
Density functionals
Funcions d'ona
Wave functions
Reaccions de substitució
Substitution reactions
Attribution 3.0 Spain
http://creativecommons.org/licenses/by/3.0/es/
Artículo
info:eu-repo/semantics/publishedVersion
Molecular Diversity Preservation International (MDPI)
         

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