2026-06-01T15:13:40Zhttps://www.radar-service.eu/oai/OAIHandler10.58160/972026-04-24T07:48:37Z
10.58160/97
Mentzel, Paul
Paul
Mentzel
University of Würzburg
Holzapfel, Marco
Marco
Holzapfel
University of Würzburg
TD-DFT for PZX-tolan and Geometry optimization for Radicals
University of Würzburg
2023
2023
Chemistry
Physical Organic Chemistry
DFT
Radical Cation
Spectroscopy
TD-DFT
Open Access
Creative Commons Attribution Non Commercial No Derivatives 4.0 International
Christoph Lambert
Paul Mentzel
Marco Holzapfel
Lambert, Christoph
0000-0002-9652-9165
University of Würzburg
Moos, Michael
University of Würzburg
This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only the DFT geometry optimization is given, while for the neutral forms the TD-DFT calculation is given. The dataset is used in a print publication from the Lambert group with the title “Structure and Photophysics of N-Tolanyl-phenochalcogenazines and their Radical Cations”
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