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Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet

David A Hrovat1, Xue-Bin Wang2, Weston Thatcher Borden1

  • 1Department of Chemistry and the Center for Advanced, Scientific Computing and Modeling, University of North Texas, Denton, Texas.

Journal of Computational Chemistry
|October 5, 2018
PubMed

Keywords:
CASPT2 calculationsNIPESnon-Kekulé quinonesinglettriplet

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