The data used in this study was collected from RedDB-v1 9 , which contains 31,677 DFT calculated electroactive candidate compounds for AORFBs. The compounds in the RedDB library had been generated from the chemical functionalization of 52 different core structures that belong to two foremost studied classes of organic electroactive compounds: quinones and aza-aromatics. In RedDB, the redox couples are matched by assuming a reversible two-electron two-proton mechanism in which the product molecule, MH 2 , is generated from the reactant molecule, M. Accordingly, the redox reaction energy ( E rxn ) is calculated as