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Type: Artigo de periódico
Title: Validação computacional de métodos compostos no estudo de propriedades moleculares
Title Alternative: Computational validation of composite methods in the study of molecular properties
Author: Heerdt, Gabriel
Morgon, Nelson H.
Abstract: Composite methods using ONIOM and different basis sets have been used to calculate proton and electron affinities for a set of alcohols at QCISD(T)/6-311++G(2df,p) level of theory. The study was carried out considering HF, MP2 and DFT (25 exchange correlation functional) methods. The calculation performed at ONIOM2(QCISD(T)/6-311++G(2df,p):HF/6-31G(d))//ONIOM2(O3LYP/6-31G(d):HF/6-31G(d)) resulted in the smallest average absolute deviation for AP and AE, 4,75 kJ/mol e 0,43 eV, respectively.
Subject: ONIOM
proton and electron affinities
composite methods
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 34, n. 5, p. 868-873, 2011.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422011000500024
Date Issue: 1-Jan-2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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