Role of Spin Polarization and Dynamic Correlation in Singlet−Triplet Gap Inversion of Heptazine Derivatives

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Authors: Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Jiri Brabec, Libor Veis, and Katarzyna Pernal

Journal title: J. Chem. Theory Comput

Journal number: J. Chem. Theory Comput. 2023, 19, 21, 7606–7616

Journal publisher: Journal of Chemical Theory and Computation

Published year: 2023

Published pages: J. Chem. Theory Comput. 2023, 19, 21, 7606–7616

DOI identifier: 10.1021/acs.jctc.3c00781

ISSN: 1549-9626