Experimental CV and computational data for anthraquinone and derivatives redox-potential results

This dataset contains recovered experimental cyclic-voltammetry numerical exports and computational raw/output data supporting the redox-potential analysis in the associated PCCP 2022 anthraquinone paper: Gallmetzer, J. M.; Kröll, S.; Werner, D.; Wielend, D.; Irimia-Vladu, M.; Portenkirchner, E.; Sariciftci, N. S.; Hofer, T. S. Anthraquinone and its derivatives as sustainable materials for electrochemical applications - a joint experimental and theoretical investigation of the redox potential in solution. Physical Chemistry Chemical Physics 2022, 24(26), 16207-16219. 10.1039/D2CP01717B The upload includes recovered CV .dat files, Gaussian DFT input/output and converted formatted checkpoint files, DFTB+ 3ob/MIO COSMO and vacuum run folders, GFN2-xTB ALPB/GBSA/vacuum run folders, selected processed comparison tables, and legacy gibbs_dftb source/provenance notes for DFTB thermochemistry post-processing. Original Origin/OriginLab project files or raw instrument-session CV project files were not recovered. Published paper figure images and plotting scripts are intentionally excluded. The retained reproducibility path is the recovered numerical CV data, raw computational outputs, processed numerical comparison tables, and documented post-processing source. This record contains mixed-license material. Research data, metadata, and documentation are intended for CC BY 4.0 reuse. The bundled legacy gibbs_dftb software source is not MIT licensed and retains upstream GPL/LGPL-family notices, as documented in LICENSE_SOFTWARE.txt. This research was funded in whole or in part by the Austrian Science Fund (FWF) grant DOI 10.55776/Z222, grant DOI 10.55776/P29645, and grant DOI 10.55776/P34233.