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A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Electronic Structure - Modeling Properties

Publication Details

  • Authors: T. Scott, R. Nieman, A. Luxon, B. Zhang, H. Lischka, L. Gagliardi, and C. A. Parish
  • Publication Number: 322
  • Year: 2019
  • Journal: J. Phys. Chem. A
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Full Citation

T. Scott, R. Nieman, A. Luxon, B. Zhang, H. Lischka, L. Gagliardi, and C. A. Parish, A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine, J. Phys. Chem. A, 2019, 123, 2049–2057. DOI: 10.1021/acs.jpca.8b12440