## Abstract We have investigated the performance of the OLYP and O3LYP density functionals for predicting atomic excitation energies and ionization potentials, and bond dissociation energies, geometries, and vibrational frequencies for selected first‐row transition metal compounds, including hydrid
Assertion and validation of the performance of the B3LYP[sup ⋆] functional for the first transition metal row and the G2 test set
✍ Scribed by Salomon, Oliver; Reiher, Markus; Hess, Bernd Artur
- Book ID
- 120294357
- Publisher
- American Institute of Physics
- Year
- 2002
- Tongue
- English
- Weight
- 798 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as
A~tract---Complexes have been prepared by the reactions of anthranilamide with the chlorides of cobalt, nickel and copper in ethanolic solution, and of 2,2-bis(acrylamido)acetic acid with the carbonates of those elements in aqueous solution. All compounds have octahedral structures. Initial decompos
A~tract--Complexes have been prepared by the reactions of 2,6-diaminopyridine and 4-aminobenzoyl hydrazide with the chlorides of cobalt, nickel and copper in ethanolic solution. One of the compounds has a tetrahedral structure while the remaining compounds have polymeric octahedral structures. The i
Complexes have been prepared by the reactions of 2,2'-biquinoline with the chlorides of cobalt, nickel and copper in ethanolic solution. The complexes have stoichiometry MLCI, where M = Co'+, Nil+, Cu\*+ and L is 2,2'-biquinoline. The cobalt and copper complexes have tetrahedral structures while the