Computational Data supporting "Mechanistic Insights into Cu(II)-Catalyzed Glutathione Oxida-tion for Chemodynamic Agent Design"

This dataset contains the computational data supporting the findings reported in the associated research article. It includes quantum chemical calculations and the corresponding output files used to investigate the reaction mechanism, evaluate reaction energetics, and characterize the relevant intermediates. These files are provided to support the reproducibility and transparency of the computational results.