Title:
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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
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Author:
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Swart, Marcel; Bickelhaupt, F. Matthias
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Other authors:
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Ministerio de Ciencia e Innovación (Espanya); Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca |
Abstract:
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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 |
Abstract:
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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 |
Subject(s):
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-Funcional de densitat, Teoria del -Density functionals -Funcions d'ona -Wave functions -Reaccions de substitució -Substitution reactions |
Rights:
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Attribution 3.0 Spain
http://creativecommons.org/licenses/by/3.0/es/ |
Document type:
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Article Article - Published version |
Published by:
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MDPI (Multidisciplinary Digital Publishing Institute)
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