The adsorption isotherms were generated through grand canonical Monte Carlo (GCMC) simulations through the software RASPA at 298 K. The non-bonded interactions in the MOFs were modeled using the Universal Forcefield (UFF), while the adsorbate molecules were modeled using the Transferable Potentials for Phase Equilibria (TraPPE). MOF atoms were held fixed at their crystallographic positions and the charges for these two MOFs were not considered. The Monte Carlo (MC) moves were translation, rotation, reinsertion and swap. A total of 200,000 cycles were executed, preceded by 100,000 initialization cycles.