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Performance of density functionals for first row transition metal systems

✍ Scribed by Jensen, Kasper P.; Roos, Björn O.; Ryde, Ulf


Book ID
125437146
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
284 KB
Volume
126
Category
Article
ISSN
0021-9606

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Assessment of the OLYP and O3LYP density
✍ Jon Baker; Peter Pulay 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 88 KB

## 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