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The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

✍ Scribed by Per E. M. Siegbahn

Book ID
106231986
Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
235 KB
Volume
11
Category
Article
ISSN
1432-1327

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The performance of density functional/Ha
The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes
✍ Max C. Holthausen; Matthias Mohr; Wolfram Koch πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 640 KB

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