期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 28, 期 9, 页码 1531-1537出版社
WILEY
DOI: 10.1002/jcc.20678
关键词
density functional calculations; ligand effects; sandwich complexes; structure elucidation; transition metals
Zero-point vibrational corrections are computed at the BP86/AE1 level for the set of 50 transition-metal/ligand bonds that have recently been proposed as testing ground for DFT methods, because of the availability of precise experimental gas-phase geometries (Buhl and Kabrede, J Chem Theory Comput 2006, 2, 1282). These corrections are indicated to be transferable to a large extent between various density-functional/basis-set combinations, so that they can be used to estimate zero-point averaged r(g)(0) distances from r(e) values optimized at other theoretical levels. Applying this approach to a number of popular DFT levels does not, in general, improve their overall accuracy in terms of mean and standard deviations from experiment. The hybrid variant of the meta-functional TPSS is confirmed as promising choice for computing structures of transition-metal complexes. (C) 2007 Wiley Periodicals, Inc.
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