The performance of density functional/Ha
✍
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