Data for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"

Fataj, XhesildaRohland, PhilipHager, Martin D.Schubert, Ulrich S.Achazi, Andreas J.Andreas J.AchaziMollenhauer, DoreenDoreenMollenhauer2024-01-242024-01-242024-01https://jlupub.ub.uni-giessen.de/handle/jlupub/18857http://dx.doi.org/10.22029/jlupub-18222Calculated structural data of organic redox compounds for the publication: Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer. "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes". The structures were optimized at different levels of theory. After downloading and unpacking the *zip-file you will find a file named "Readme.pdf" which contains all details on how to use the dataset and additional computational information to recalculate all data from the dataset (information about software etc.).enAttribution-NonCommercial-NoDerivatives 4.0 Internationalcoordinatesmolecular structuredensity functional calculationsMP2, CCSD(T), wave function-based methodsredox moietiesanode materialsorganic polymer-based and redox-flow batteriesddc:540Data for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"