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Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Catalysis Electronic Structure - Modeling Properties

Publication Details

  • Authors: J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 261
  • Year: 2017
  • Journal: J. Chem. Theory Comput.

Full Citation

J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs, J. Chem. Theory Comput., 2017, 13, 616–626. DOI: 10.1021/acs.jctc.6b01102