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Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Electronic Structure - Modeling Properties

Publication Details

  • Authors: K. Sharkas, L. Gagliardi , and D. G. Truhlar
  • Publication Number: 284
  • Year: 2017
  • Journal: J. Phys. Chem. A

Full Citation

K. Sharkas, L. Gagliardi , and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe, J. Phys. Chem. A, 2017, 121, 9392–9400. DOI: 10.1021/acs.jpca.7b09779