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Abstract
All calculations performed using ORCA 4.0, B3LYP (Gaussian version) + def2-tzvp/cc-pvtz level
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Content
Understanding Chemical Selectivity Through Well Selected Excited States
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F. Guégan, T. Pigeon, F. De Proft, V. Tognetti, L. Joubert, H. Chermette, P. W. Ayers, D. Luneau, C. Morell journal article
The Journal of Physical Chemistry A , Volume 124, Issue 4
Online publication date: Dec 27, 2019
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Oct 23, 2019 Version
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The content is available under CC BY NC ND 4.0 License
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DOI
Author’s competing interest statement
No conflict to declare
Keywords
reactivity descriptors
conceptual DFT
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