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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+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) 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

Molecules, 2013, vol. 18, n煤m. 7, p. 7726-7738

MDPI (Multidisciplinary Digital Publishing Institute)

Author: Swart, Marcel
Bickelhaupt, Friedrich Matthias
Date: 2013
Abstract: 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
Format: application/pdf
ISSN: 1420-3049
Document access: http://hdl.handle.net/10256/11459
Language: eng
Publisher: MDPI (Multidisciplinary Digital Publishing Institute)
Collection: MICINN/PN 2012-2014/CTQ2011-25086
AGAUR/2009-2014/2009 SGR-528
Reproducci贸 digital del document publicat a: http://dx.doi.org/10.3390/molecules18077726
Articles publicats (D-Q)
Is part of: Molecules, 2013, vol. 18, n煤m. 7, p. 7726-7738
Rights: Attribution 3.0 Spain
Rights URI: http://creativecommons.org/licenses/by/3.0/es/
Subject: Funcional de densitat, Teoria del
Density functionals
Funcions d鈥檕na
Wave functions
Reaccions de substituci贸
Substitution reactions
Title: Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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