We first assess the sensitivity of the adsorption energy of the SBU to the calculation method by comparing PBE, HSE06, and CCSD(T) results (Figure ). PBE and HSE06 calculations were performed for the full data set of 72 MOF-molecule systems. CCSD(T) calculations were limited to a subset of 19 MOF-molecule systems, chosen based on the availability of experimental data related to the heat of adsorption for direct benchmarking. In line with previous findings, PBE consistently predicts a stronger binding affinity between gas molecules and SBUs compared to HSE06 and CCSD(T). For the entire data set, the mean absolute difference (MAD) in the adsorption energy calculated using PBE compared to HSE06 is 0.14 eV. For the subset of systems with available experimental data, the adsorption energies calculated using PBE show a larger deviation from HSE06 results, giving a MAD of 0.23 eV.