✦ LIBER ✦

The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes

✍ Scribed by Max C. Holthausen; Matthias Mohr; Wolfram Koch

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 640 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00535-c

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✦ Synopsis

Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess the reliability of such hybrid methods as a practical tool in organometallic chemistry.