In modeling both gas-gas and framework-gas interactions, Lennard-Jones interactions were truncated and shifted at 12.8 Å. Partial atomic charges of the hypothetical MOF frameworks were calculated using the EQeq method and saved in each MOF .CIF file. Coulombic interactions were computed using these charges with Ewald summation with a default real-space cutoff of 12 Å. We used the Universal Force Field (UFF) and Transferable Potentials for Phase Equilibria (TraPPE) for gas-gas and framework-gas interactions, respectively. The cross-interactions were calculated using the Lorentz-Berthelot mixing rule. The single unit cell was duplicated in select cases to fulfill the requirements of cell lengths to exceed twice the interaction cutoffs, which was required only in a small subset of MOFs typically with one inorganic node and one edge needing up to three duplicates. A complete set of simulation input files is provided in a Zenodo repository. 92