These properties were calculated for the isolated atoms using DFT-PBEsol 13 and the FHI-aims 14 code (further calculation details and values for the elemental properties used in the work available in the electronic supporting information, ESI). L PQR is defined as the radius of the highest-occupied state. For a given catalyst composition, the per-element free-atom properties are converted into system-specific properties by taking the composition-weighted average: