For N 2 as the adsorbate in Fig. , stronger interactions between the MOF and CO 2 correspond to underestimation of the Henry coefficients by cDFT. If we consider that strong MOF-CO 2 interactions come from strong Coulombic interactions, the underestimation of the Henry coefficients by cDFT for N 2 could be corrected by the inclusion of the Coulombic interactions for N 2 for the cases where they seem non-negligible. In Fig. , we can also observe that some Henry coefficients are overestimated by cDFT, which are not explained by the strength of the MOF-CO 2 interactions. In Fig. , we can see that the points that are overestimated always occur when the maximal pore size in the MOF is smaller than 5 nm. When the maximal pore size is small, all the pores of the MOF are small. Therefore, small pores in a MOF lead to an overestimation of the Henry coefficients for N 2 . A plausible explanation is the following: the orientation of the adsorbate probably plays a larger role when the adsorbate is close to the atoms of the MOF and in smaller pores, the adsorbate is more often close to the MOF atoms. An overestimation may then result from grid points where the external potential calculated with PC-SAFT predicts a grid point where adsorbate molecules are allowed but where no orientation would allow N 2 .