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The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers †

✍ Scribed by Guner, Vildan A.; Khuong, Kelli S.; Houk, K. N.; Chuma, Anthony; Pulay, Peter


Book ID
126245816
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
187 KB
Volume
108
Category
Article
ISSN
1089-5639

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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