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Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations

Electronic Structure - Modeling Properties

Publication Details

  • Authors: C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 199
  • Year: 2014
  • Journal: J. Chem. Phys.

Full Citation

C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations, J. Chem. Phys., 2014, 141, 204309. DOI: 10.1063/1.4901718