Assessment of the OLYP and O3LYP density
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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