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Understanding Chemical Selectivity Through Well Selected Excited States

preprint
submitted on 21.10.2019 and posted on 23.10.2019 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

History

Email Address of Submitting Author

frederic.guegan@univ-poitiers.fr

Institution

IC2MP - UMR 7285 Univ Poitiers/CNRS

Country

France

ORCID For Submitting Author

0000-0002-4932-8643

Declaration of Conflict of Interest

No conflict to declare

Version Notes

Alpha version (not submitted yet)

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Read the published paper

in The Journal of Physical Chemistry A

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