Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
β Scribed by Chevrier, V. L.; Ong, S. P.; Armiento, R.; Chan, M. K. Y.; Ceder, G.
- Book ID
- 121499647
- Publisher
- The American Physical Society
- Year
- 2010
- Tongue
- English
- Weight
- 423 KB
- Volume
- 82
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
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