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Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

Electronic Structure - Modeling Properties

Publication Details

  • Authors: A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 345
  • Year: 2019
  • Journal: J. Phys. Chem. A
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Full Citation

A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi, Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals, J. Phys. Chem. A, 2019, 123, 9809–9817. DOI: 10.1021/acs.jpca.9b08134