Artículos de revistas
Validação computacional de métodos compostos no estudo de propriedades moleculares
Computational validation of composite methods in the study of molecular properties
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 34, n. 5, p. 868-873, 2011.
0100-4042
S0100-40422011000500024
10.1590/S0100-40422011000500024
Autor
Heerdt, Gabriel
Morgon, Nelson H.
Institución
Resumen
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. 868 873 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)