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

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To access the full text documents, please follow this link: http://hdl.handle.net/10256/11459

dc.contributor	Ministerio de Ciencia e Innovación (Espanya)
dc.contributor	Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
dc.contributor.author	Swart, Marcel
dc.contributor.author	Bickelhaupt, F. Matthias
dc.date	2015-11-09T10:35:57Z
dc.date	2015-11-09T10:35:57Z
dc.date	2013
dc.identifier.citation	1420-3049
dc.identifier.citation	http://dx.doi.org/10.3390/molecules18077726
dc.identifier.citation	018349
dc.identifier.uri	http://hdl.handle.net/10256/11459
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	MDPI (Multidisciplinary Digital Publishing Institute)
dc.relation	MICINN/PN 2012-2014/CTQ2011-25086
dc.relation	AGAUR/2009-2014/2009 SGR-528
dc.relation	Reproducció digital del document publicat a: http://dx.doi.org/10.3390/molecules18077726
dc.relation	Molecules, 2013, vol. 18, núm. 7, p. 7726-7738
dc.relation	Articles publicats (D-Q)
dc.rights	Attribution 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by/3.0/es/
dc.subject	Funcional de densitat, Teoria del
dc.subject	Density functionals
dc.subject	Funcions d'ona
dc.subject	Wave functions
dc.subject	Reaccions de substitució
dc.subject	Substitution reactions
dc.title	Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion
dc.description.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
dc.description.abstract	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

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