Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
作者： Thomas Krüger , Marcus Elstner , Peter Schiffels , Thomas Frauenheim
DOI: 10.1063/1.1871913
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摘要: We investigated the performance of the approximative density functional method DFTB versus BLYP and G2 with respect to zero-point corrected reaction energies, vibrational …
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