Using systematic MD simulation, we calculated xenon self-diffusion coefficient values at infinite dilution (no guest-guest interactions) for 6 525 non-disordered materials from the CoRE-MOF (Computation-Ready Experimental MOFs) 2019 database, chosen to be the most thermodynamically selective for Xe/Kr separation based on a previous screening study. From this set, we removed a small number of structures (291) that had several, inequivalent channels -since we can only probe one channel at a time in an infinite dilution MD simulation, that would cause inaccurate sampling in materials with several channels.