G3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table

dc.creatorPereira
dc.creatorDouglas Henrique; Romero Rocha
dc.creatorCarlos Murilo; Morgon
dc.creatorNelson Henrique; Custodio
dc.creatorRogerio
dc.date2015-AUG
dc.date2016-06-07T13:34:34Z
dc.date2016-06-07T13:34:34Z
dc.date.accessioned2018-03-29T01:50:11Z
dc.date.available2018-03-29T01:50:11Z
dc.identifier
dc.identifierG3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table. Springer, v. 21, p. AUG-2015.
dc.identifier1610-2940
dc.identifierWOS:000359539700007
dc.identifier10.1007/s00894-015-2757-3
dc.identifierhttp://link.springer.com/article/10.1007%2Fs00894-015-2757-3
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/243936
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1307634
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionThe compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach.
dc.description21
dc.description8
dc.description
dc.description
dc.description
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.publisherSPRINGER
dc.publisher
dc.publisherNEW YORK
dc.relationJOURNAL OF MOLECULAR MODELING
dc.rightsfechado
dc.sourceWOS
dc.subjectCompact Effective Potentials
dc.subjectDensity-functional Theories
dc.subjectExponent Basis-sets
dc.subjectGaussian-3 Theory
dc.subjectMolecular-energies
dc.subject2nd-row Atoms
dc.subjectComputation
dc.subjectEfficient
dc.subject1st-row
dc.subject3rd-row
dc.titleG3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table
dc.typeArtículos de revistas


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