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Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas

Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas

Guilherme Luiz Chinini, Rogerio Custodio

ARTIGO

Inglês

Extrapolation formulas based on power and exponential formulas, as well as alternatives from a Taylor series, were tested and used with density functional theory (DFT) for the calculation of enthalpies of formation. The following four functionals were analyzed: B3LYP, BMK, M06-2X, and B2PLYP.... Ver mais

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Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas

Guilherme Luiz Chinini, Rogerio Custodio

										

Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas

Guilherme Luiz Chinini, Rogerio Custodio

    Fontes

    International journal of quantum chemistry (Fonte avulsa)