Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C-H Bond Dissociation

Optimized geometries (in XYZ format) of methane activation over supported [M₁OM₂]²⁺ complexes where M₁, M₂ = Cu, Zn, Ni, Co, Fe, and Mn. 'SM' in the file name stands for spin multiplicity. Calculations were performed using Gaussian 16 and M06-L functional. The def2-SVP basis set was used for C, O, H, whereas the def2-TZVP basis set was employed for all metal elements.