2026-10-08T17:23:28Zhttps://www.radar-service.eu/oai/OAIHandler10.58160/972026-04-24T07:48:37Z
https://dx.doi.org/10.58160/97
Mentzel, Paul
Holzapfel, Marco
TD-DFT for PZX-tolan and Geometry optimization for Radicals
University of Würzburg
2023
Chemistry
Other
Physical Organic Chemistry
dataset
Dataset
info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Lambert, Christoph
Moos, Michael
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”
DFT
Radical Cation
Spectroscopy
TD-DFT
Lambert, Christoph
Moos, Michael
eng
application/x-tar