∆EI,H-L (eV) Binding energy (eV) M-gas dist. (Å) dicted for S=1. For the bare MOF, the calculations could be converged only in LS, consistent with experimental findings. Thus, even though the S=1 could be computed for all adsorbed molecules, the binding energy can be reported only for LS. The analysis of the metal-gas bond distance, however, shows systematically stronger binding in HS, with CO being possibly the strongest among all molecules, as expected from the shortest bond length and smallest ∆EH-L.