作者Author: indec 时间: 2021-4-13 07:13
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D3: Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132 (15), 154104.
BJ: Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. J. Comput. Chem. 2011, 32 (7), 1456–1465.作者Author: 乱丶风华 时间: 2021-4-13 13:04
indec 发表于 2021-4-13 07:13
6-31G**: (a) Hariharan, P. C.; Pople, J. A. Accuracy of AH Nequilibrium Geometries by Single Determi ...