As a proxy for computationally demanding charge carrier mobility calculations, we compute the charge carrier effective masses (m * ). Low effective masses are usually associated with higher charge carrier mobilities. m * is determined based on the curvature of the valence and conduction band edges. To assess charge separation, we computed the weighted average of the spatial overlap (Λ) between ground-state unrestricted Kohn-Sham (UKS) DFT calculations for charged doublets, that is, -1 for electron injection and +1 for hole injection. Likewise, we evaluated the charge transfer character (in particular, linker-to-metal node or LMCT) by computing the weighted average of the spatial overlap constrained to atoms in the linker and separately in the metal node.