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A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation

Juan Soto1, Daniel Peláez2, Juan C Otero3

  • 1Department of Physical Chemistry, Faculty of Science, University of Málaga, Andalucía Tech., E-29071 Málaga, SpainInstitut des Sciences Moléculaires d'Orsay (ISMO) - UMR 8214, Université Paris-Saclay, 91405 Orsay Cedex, France.

The Journal of Chemical Physics
|January 30, 2021
PubMed

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