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Vibrational corrections to geometries of transition metal complexes from density functional theory

✍ Scribed by Mark P. Waller; Michael Bühl

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
143 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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 (Bühl 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 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. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 1531–1537, 2007

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