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Vibrational Spectroscopy and Density Functional Theory of Transition-Metal Ion−Benzene and Dibenzene Complexes in the Gas Phase

✍ Scribed by Jaeger, Todd D.; van Heijnsbergen, Deniz; Klippenstein, Stephen J.; von Helden, Gert; Meijer, Gerard; Duncan, Michael A.

Book ID
121490229
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
190 KB
Volume
126
Category
Article
ISSN
0002-7863

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📜 SIMILAR VOLUMES

Vibrational corrections to geometries of
Vibrational corrections to geometries of transition metal complexes from density functional theory
✍ Mark P. Waller; Michael Bühl 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB

## 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 Th