For each of the pre-optimized 3D catalyst structures obtained from ChemLG, we further optimize the geometries using the B3LYP hybrid functional and the LANL2DZ basis set (including Grimme's D3 correction to account for dispersion interactions) available from the ORCA 4.0.2 quantum chemistry package . This is done in two consecutive optimization steps defined by the 'LOOSEOPT' and 'TIGHTOPT' convergence threshold parameters in ORCA along with the 'SlowConv' convergence strategy. We then obtain thermochemical properties via single point numerical frequency ('NUMFREQ') calculations for the final optimized geometries.