Please use this identifier to cite or link to this item:
Type: Artigo de periódico
Title: Computational Validation Of Composite Methods In The Study Of Molecular Properties [validação Computacional De Métodos Compostos No Estudo De Propriedades Moleculares]
Author: Heerdt G.
Morgon N.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.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422011000500024
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File SizeFormat 
2-s2.0-79960972136.pdf364.62 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.