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Understanding Chemical Selectivity Through Well Selected Excited States
preprintsubmitted on 21.10.2019, 07:55 and posted on 23.10.2019, 18:26 by Frédéric Guégan, Thomas Pigeon, Frank de Proft, Vincent Tognetti, Laurent Joubert, Henry Chermette, Paul W. Ayers, Dominique Luneau, Christophe Morell
All calculations performed using ORCA 4.0, B3LYP (Gaussian version) + def2-tzvp/cc-pvtz level
Read the published paper
in The Journal of Physical Chemistry A