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Spin-Coupled Model of the Bonding in First-Row Transition Metal Methylene Monocations

✍ Scribed by Ogliaro, François; Loades, Stephen D.; Cooper, David L.; Karadakov, Peter B.

Book ID
127017738
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
155 KB
Volume
104
Category
Article
ISSN
1089-5639

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✍ Max C. Holthausen; Matthias Mohr; Wolfram Koch 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 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