Korotenko, VasiliiVasiliiKorotenkoZipse, HendrikHendrikZipse2026-07-202026-07-202026-07-20https://hdl.handle.net/11420/63843This dataset contains supporting information and computational data for the manuscript “Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”. The data include optimized molecular geometries, tautomeric and conformational structures, radical intermediates, representative transition-state structures, and additional computational files used for the quantum-chemical analysis of bond dissociation energies, radical stabilization energies, reaction energies, and activation barriers. The dataset is intended to support the reproducibility and reuse of the thermodynamic mapping of selected autoxidation pathways of 1,5-dimethylcytosine and related oxidized cytosine derivatives.enhttps://creativecommons.org/publicdomain/mark/1.0/cytosineautoxidationradical chemistrybond dissociation energyquantum chemistryNatural Sciences and Mathematics::541: Physical; Theoretical::541.3: Physical Chemistry::541.39: Chemic Dynamics, Statics and Equilibrium; AffinityDataset10.15480/882.17447