A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
作者： J. A. Montgomery , M. J. Frisch , J. W. Ochterski , G. A. Petersson
DOI: 10.1063/1.477924
关键词:
摘要: … hybrid functional,18 denoted B3LYP, and demonstrated that it gives accurate vibrational frequencies. The B3LYP functional … For every basis set considered in this paper, the B3LYP-DFT …
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