Supporting Information and Computational Data for “Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”

This 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.

The dataset contains three main files.
SI_conformers_data.csv includes the calculated thermodynamic data for conformers and tautomers, including energies and Boltzmann-averaged quantities.
SI_conformers_geometries.txt contains the corresponding optimized molecular geometries.
SI_reactions_detailed.csv contains detailed reaction data, including reaction energies, radical stabilization energies, and activation barriers used in the manuscript.