The non-inclusion of the orientations in cDFT seems to be one of the main causes of the discrepancies with GCMC. Taking into account the orientations of the molecules is possible for the calculation of the external potential V ext k (r) with the method used for CO 2 and the calculations of Coulombic interactions. However, as shown in Fig. does not lead to better predictions overall and comes at the cost of computational power. Including the orientations of the molecules during the minimization of the grand potential, where the external potential is fixed, is doable but would require additional efforts to implement and is out-of-the scope of this paper. The discrepancy encountered when Coulombic interactions are strong is also problematic because in applications such as Direct Air Carbon Capture and Storage (DACCS), strong Coulombic interactions may be necessary to capture the diluted CO 2 . For this case, we can see in Fig. , that even if strong Coulombic interactions are mispredicted, the trend is still captured by cDFT. However, if correcting these deviations is necessary, a finer sampling of orientations in the calculation of the external potential could be performed, or GCMC calculations could be run for these particular cases.