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Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Electronic Structure - Modeling Properties

Publication Details

  • Authors: S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 354
  • Year: 2020
  • Journal: J. Phys. Chem. A
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Full Citation

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange, J. Phys. Chem. A, 2020, 124, 1187–1195. DOI: 10.1021/acs.jpca.9b10772