Alternativer Identifier:
-
Ersteller/in:
Mentzel, Paul [Universität Würzburg]
Holzapfel, Marco [Universität Würzburg]
Beitragende:
(Project Leader)
(Data Manager)
Moos, Michael [Universität Würzburg]
Titel:
TD-DFT for PZX-tolan and Geometry optimization for Radicals
Beschreibung:
(Abstract) 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”
Schlagworte:
DFT
Radical Cation
Spectroscopy
TD-DFT
Fachgebiet:
Chemistry
Physical Organic Chemistry
Verwendete Software:
Software für Datenerhebung
Verwendete Software:
Software für Datenerhebung
Rechteinhaber/in:
Christoph Lambert
Paul Mentzel
Marco Holzapfel