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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

W1CEP theory for computational thermochemistry

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Autor(es):
Heerdt, Gabriel [1] ; Pereira, Douglas Henrique [2] ; Custodio, Rogerio [1] ; Morgon, Nelson Henrique [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Sao Paulo - Brazil
[2] Univ Fed Tocantins, Dept Ciencias Exatas & Biotecnol, BR-77410530 Gurupi, Tocantins - Brazil
Número total de Afiliações: 2
Tipo de documento: Artigo Científico
Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1067, p. 84-92, SEP 1 2015.
Citações Web of Science: 7
Resumo

W1 theory is characterized by a rigorous well-defined series of ab initio calculations not explicitly including any empirical adjustment based on experimental results. To expand its applicability to large molecules, a compact effective pseudopotential was included in its computational procedure and the combination is referred to as W1CEP. The values obtained by W1CEP are very close to the original W1 theory, with a mean absolute deviation of 1.2 kcal mol(-1) for W1 and of 1.4 kcal mol(-1) for W1CEP. The range of the deviations with a 95% confidence interval are +/- 3.4 kcal mol(-1) for W1 and +/- 4.0 kcal mol(-1) for W1CEP. In addition to accuracy of the results, another important result is that the calculations using W1CEP decrease the CPU time by 13-30%. (C) 2015 Elsevier B.V. All rights reserved. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs