Calculation of physicochemical properties. We have first computed 20 QM global and local properties of the optimized structures of 1, 836 CPLX systems, 1, 836 SUB systems, and 1, 836 OM systems, see the top panel in Table . In doing so, single-point calculations of these systems were conducted at tightly converged PBE-D3 theory level by Vienna ab initio simulation package (VASP, version 6. A denotes the surface area of the cell. Bader atomic charges q were obtained by postprocessing the information obtained from Bader charge analysis .