comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares comparison among composite methods on the calculation of proton and electron affinities in molecular systems

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ID: 219686
2010
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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.
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lima2010qumicacomparao Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors José Carlos B. de Lima, Nelson H. Morgon
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Journal greece and rome
Year 2010
DOI
10.1590/S0100-40422010000100033
URL
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033
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