W1cep Theory For Computational Thermochemistry

dc.creatorHeerdt
dc.creatorGabriel; Pereira
dc.creatorDouglas Henrique; Custodio
dc.creatorRogerio; Morgon
dc.creatorNelson Henrique
dc.date2015-SEP
dc.date2016-06-07T13:21:16Z
dc.date2016-06-07T13:21:16Z
dc.date.accessioned2018-03-29T01:41:10Z
dc.date.available2018-03-29T01:41:10Z
dc.identifier
dc.identifierW1cep Theory For Computational Thermochemistry. Elsevier Science Bv, v. 1067, p. 84-92 SEP-2015.
dc.identifier2210-271X
dc.identifierWOS:000358469100011
dc.identifier10.1016/j.comptc.2015.05.011
dc.identifierhttp://www.sciencedirect.com/science/article/pii/S2210271X15002005
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/243058
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1306756
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionW1 theory is characterized by a rigorous well-defined series of ab initio calculations not explicitly including any empirical adjustment based on experimental results. To expand its applicability to large molecules, a compact effective pseudopotential was included in its computational procedure and the combination is referred to as W1CEP. The values obtained by W1CEP are very close to the original W1 theory, with a mean absolute deviation of 1.2 kcal mol(-1) for W1 and of 1.4 kcal mol(-1) for W1CEP. The range of the deviations with a 95% confidence interval are +/- 3.4 kcal mol(-1) for W1 and +/- 4.0 kcal mol(-1) for W1CEP. In addition to accuracy of the results, another important result is that the calculations using W1CEP decrease the CPU time by 13-30%. (C) 2015 Elsevier B.V. All rights reserved.
dc.description1067
dc.description
dc.description
dc.description84
dc.description92
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAEPEX-UNICAMP (Fundo de Apoio ao Ensino, a Pesquisa e a Extensao da UNICAMP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [2013/08293-7]
dc.description
dc.description
dc.description
dc.languageen
dc.publisherELSEVIER SCIENCE BV
dc.publisher
dc.publisherAMSTERDAM
dc.relationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
dc.rightsembargo
dc.sourceWOS
dc.subjectAb-initio Thermochemistry
dc.subjectSet Model Chemistry
dc.subjectCompact Effective Potentials
dc.subjectDensity-functional Theory
dc.subjectExponent Basis-sets
dc.subjectElectron-affinities
dc.subjectMolecular-energies
dc.subjectChemical Accuracy
dc.subjectGaussian-3 Theory
dc.subject2nd-row Atoms
dc.titleW1cep Theory For Computational Thermochemistry
dc.typeArtículos de revistas


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