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Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

✍ Scribed by Jiang, Wanyi; Laury, Marie L.; Powell, Mitchell; Wilson, Angela K.


Book ID
115453993
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
326 KB
Volume
8
Category
Article
ISSN
1549-9618

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## 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