Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/356223
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampSilva, Cleuton de Souza-
dc.contributor.authorunicampCustodio, Rogério-
dc.typeArtigopt_BR
dc.titleG4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elementspt_BR
dc.contributor.authorSilva, Cleuton de Souza-
dc.contributor.authorPereira, Douglas Henrique-
dc.contributor.authorCustodio, Rogerio-
dc.subjectTermoquímicapt_BR
dc.subject.otherlanguageThermochemistrypt_BR
dc.description.abstractThe G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol(-1), while the original method presents a deviation corresponding to 0.83 kcal mol(-1). The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol(-1)) is compared to 1.29 kcal mol(-1) from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is +/- 4.06 kcal mol(-1), the G4CEP deviation is +/- 2.72 kcal mol(-1). Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinitiespt_BR
dc.relation.ispartofJournal of chemical physicspt_BR
dc.relation.ispartofabbreviationJ. chem. phys.pt_BR
dc.publisher.cityMelville, NYpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherAIP Publishingpt_BR
dc.date.issued2016-
dc.date.monthofcirculationMaypt_BR
dc.language.isoengpt_BR
dc.description.volume144pt_BR
dc.description.issuenumber20pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.eissn1089-7690pt_BR
dc.identifier.doi10.1063/1.4952427pt_BR
dc.identifier.urlhttps://aip.scitation.org/doi/10.1063/1.4952427pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DO AMAZONAS - FAPEAMpt_BR
dc.description.sponsordocumentnumbersem informaçãopt_BR
dc.description.sponsordocumentnumber2013/08293-7pt_BR
dc.description.sponsordocumentnumbersem informaçãopt_BR
dc.date.available2021-02-20T17:03:34Z-
dc.date.accessioned2021-02-20T17:03:34Z-
dc.description.provenanceSubmitted by Sanches Olivia (olivias@unicamp.br) on 2021-02-20T17:03:33Z No. of bitstreams: 0en
dc.description.provenanceMade available in DSpace on 2021-02-20T17:03:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2016en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/356223-
dc.contributor.departmentsem informaçãopt_BR
dc.contributor.departmentDepartamento de Físico-Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.identifier.source000377712700020pt_BR
dc.creator.orcid0000-0001-9839-4287pt_BR
dc.creator.orcid0000-0002-1824-2521pt_BR
dc.type.formArtigopt_BR
dc.identifier.articleid204118pt_BR
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