Moreover, all isotherm points reported in that study correspond to loadings of at least eight TCS molecules per unit cell (the maximal reported loading is close to two TCS in every supercage, i.e., 16 per FAU unit cell). At such high loadings, attractive guest-guest interactions will contribute to the overall affinity. Such interactions can be expected to be stronger in the supercages of FAU, where the adsorbed molecules have space to reorient in a way that maximizes guest-guest interactions, in comparison to frameworks with narrower pores or channels. For a more direct comparison between experiment and DFT, it would be required to measure TCS adsorption in the Henry regime.