Ítem
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Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca |
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Swart, Marcel
Bickelhaupt, F. Matthias |
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| 2013 | |
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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 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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| application/pdf | |
| http://hdl.handle.net/10256/11459 | |
| eng | |
| MDPI (Multidisciplinary Digital Publishing Institute) | |
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info:eu-repo/semantics/altIdentifier/doi/10.3390/molecules18077726 info:eu-repo/semantics/altIdentifier/eissn/1420-3049 info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/ AGAUR/2009-2014/2009 SGR-528 |
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| Attribution 3.0 Spain | |
| http://creativecommons.org/licenses/by/3.0/es/ | |
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Funcional de densitat, Teoria del
Density functionals Funcions d’ona Wave functions Reaccions de substitució Substitution reactions |
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| Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
