Geometries considered include the eclipsed-cofacial structure, which we will call (0, 0) because it is the coordinate origin in Fig. , along with a few displaced structures that we label in terms of later displacement coordinates (∆x, ∆y). These include ∆x = 1 Å = ∆y, which is close to the global minimum structure for (COF1) 2 according to the XSAPT+MBD calculations, and also ∆x = 7 Å = ∆y as a model of AB-stacking, where both lateral displacements are about half the pore size. Some intermediate displacements are considered as well. Interaction energies for these displaced structures were computed using supramolecular DFT, with functionals that include PBE+D3, 39,74 PBE0+D4, 75 PBE0+MBD, 42 and ωB97M-V, with results presented in Table alongside XSAPT+MBD results. Due to the possibility of numerical linear dependencies in these larger models, all of these DFT calculations were performed using τ ints = 10 -16 a.u. and τ SCF = 10 -6 Hartree.