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Type: Artigo de periódico
Title: Comparison Among Composite Methods On The Calculation Of Proton And Electron Affinities In Molecular Systems [comparação Entre Métodos Compostos No Cálculo De Afinidades Por Próton E Elétron Em Sistemas Moleculares]
Author: De Lima J.C.B.
Morgon N.H.
Abstract: The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties.
Rights: aberto
Identifier DOI: 
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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