ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS

Detalhes bibliográficos
Autor(a) principal: Lima,Leonardo Viana das Chagas
Data de Publicação: 2020
Outros Autores: Morgon,Nelson Henrique
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300291
Resumo: In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical properties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.
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spelling ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICASComputational PerformanceComposite MethodsThermochemical PropertiesG4MP2In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical properties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.Sociedade Brasileira de Química2020-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300291Química Nova v.43 n.3 2020reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170486info:eu-repo/semantics/openAccessLima,Leonardo Viana das ChagasMorgon,Nelson Henriquepor2020-05-28T00:00:00Zoai:scielo:S0100-40422020000300291Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2020-05-28T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
title ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
spellingShingle ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
Lima,Leonardo Viana das Chagas
Computational Performance
Composite Methods
Thermochemical Properties
G4MP2
title_short ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
title_full ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
title_fullStr ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
title_full_unstemmed ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
title_sort ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS
author Lima,Leonardo Viana das Chagas
author_facet Lima,Leonardo Viana das Chagas
Morgon,Nelson Henrique
author_role author
author2 Morgon,Nelson Henrique
author2_role author
dc.contributor.author.fl_str_mv Lima,Leonardo Viana das Chagas
Morgon,Nelson Henrique
dc.subject.por.fl_str_mv Computational Performance
Composite Methods
Thermochemical Properties
G4MP2
topic Computational Performance
Composite Methods
Thermochemical Properties
G4MP2
description In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical properties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.
publishDate 2020
dc.date.none.fl_str_mv 2020-03-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300291
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300291
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170486
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.43 n.3 2020
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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