DFT calculation data for: GSH Activation and Asynchronous O–O Cleavage in a Copper-Plumbagin Complex

This dataset contains all computational data supporting the findings of the study "GSH Activation and Asynchronous O–O Cleavage: A DFT Study of Coordination Field Adaptive Catalysis in a Copper-Plumbagin Anticancer Complex".The data includes:Cartesian coordinates (in XYZ format) for all 11 stationary points optimized via DFT: the reactant [Cu(II)(pln)₂], the reduced species [Cu(I)(pln)₂]⁻, the reactant complex, the transition state, the product [Cu(II)(pln)₂(OH)]⁻, and the free ·OH radical.Final single-point energies and thermochemical analysis results (Gibbs free energy) for all species, extracted from ORCA 6.0.1 output files.Python scripts used for geometric parameter analysis (e.g., bond length, dihedral angle calculations) and data processing.The data is provided in standard, open formats to ensure transparency and reproducibility.

Using these files alongside the computational methodology described in the manuscript allows for the full replication of the reported reaction energetics, transition state geometry, and the analysis leading to the Coordination Field Adaptive Catalysis (CFAC) hypothesis.