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Type: Artigo de periódico
Title: Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares
Title Alternative: Comparison among composite methods on the calculation of proton and electron affinities in molecular systems
Author: Lima, José Carlos B. de
Morgon, Nelson 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.
Subject: composite methods
CBS-QB3 method
proton and electron affinities
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 33, n. 1, p. 195-202, 2010.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422010000100033
Date Issue: 1-Jan-2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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