README

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

Dataset DOI
https://doi.org/10.15480/882.17447

Version
1.0

Creation date
2026-07-07

Creators and contributors
Vasilii Korotenko
Affiliation: Hamburg University of Technology (TUHH), Germany
E-mail: vasilii.korotenko@tuhh.de

Hendrik Zipse
Affiliation: Ludwig-Maximilians-Universität München (LMU Munich), Germany

Related publication
This dataset provides supporting information and computational data for the manuscript:
“Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”
Authors: Vasilii Korotenko and Hendrik Zipse
Journal: Journal of Computational Chemistry

Research context and purpose
This dataset was generated to support a quantum-chemical study of selected autoxidation pathways of 1,5-dimethylcytosine and related oxidized cytosine derivatives. The data were used to analyse conformers and tautomers, radical intermediates, bond dissociation energies, radical stabilization energies, reaction energies, and representative hydrogen-abstraction transition states. The purpose of the dataset is to support reproducibility and reuse of the thermodynamic and kinetic analysis presented in the associated manuscript.

Methods
The data were generated from quantum-chemical calculations. Geometry optimizations and frequency calculations were performed using density functional theory with implicit solvation. Additional single-point energy calculations were performed at the DLPNO-CCSD(T) level. The dataset includes calculated energies, thermodynamic quantities, Boltzmann-averaged values, optimized molecular geometries, reaction energies, bond dissociation energies, radical stabilization enthalpies and free energies, and representative activation barriers.

Software, hardware, and tools
Software used:
- Gaussian09, Revision D.01

Hardware:
- High-performance computing resources and local computational workstations were used for the quantum-chemical calculations.

File structure and contents
The dataset contains three main files:

1. SI_conformers_data.csv
   This file contains calculated data for conformers and tautomers. It includes electronic energies, thermodynamic corrections, relative energies, and Boltzmann-averaged quantities used in the manuscript.

2. SI_conformers_geometries.txt
   This file contains optimized molecular geometries corresponding to the conformers, tautomers, radicals, and transition-state structures considered in the study.

3. SI_reactions_detailed.csv
   This file contains detailed reaction data used in the manuscript, including reaction energies, bond dissociation energies (BDE), radical stabilization enthalpies (RSE), radical stabilization free energies (RSFE), and activation barriers for representative hydrogen-abstraction reactions.

Language
The data files and descriptions are provided in English.

Access information and rights statement
The dataset is openly accessible via TUHH Open Research. According to the repository assessment, the research data do not reach the threshold of originality required for copyright protection. The appropriate rights statement is therefore:

Public Domain Mark 1.0 Universal

There are no access restrictions.

Recommended citation
Korotenko, V.; Zipse, H. Supporting Information and Computational Data for “Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”. TUHH Open Research, 2026. https://doi.org/10.15480/882.17447