DUGiDocsBenchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
dc.contributor.author
dc.date.accessioned
2015-11-09T10:35:57Z
dc.date.available
2015-11-09T10:35:57Z
dc.date.issued
2013
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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.sponsorship
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
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
MDPI (Multidisciplinary Digital Publishing Institute)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.3390/molecules18077726
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Molecules, 2013, vol. 18, núm. 7, p. 7726-7738
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Articles publicats (D-Q)
dc.rights
Attribution 3.0 Spain
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dc.subject
dc.title
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018349
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dc.relation.ProjectAcronym
dc.identifier.eissn
1420-3049