<p>This record contains the computational data associated with the manuscript “Distinct O<sub>2</sub> activation regimes and an activation–removal trade-off at 3d-metal-doped MoS<sub>2</sub> sulfur vacancies” by Park and Kim. The dataset includes optimized atomic structures, representative VASP input templates, and curated tabulated data supporting the reported adsorption energies, structural parameters, electronic descriptors, and kinetic benchmarks for Fe-, Co-, Ni-, and Cu-doped MoS<sub>2</sub> sulfur vacancies. The data are intended to support reproducibility of the figures and tables in the manuscript and the Supporting Information. Detailed descriptions of the individual files and folders are provided in the accompanying README.txt file.</p>
