In Equation , E B n is the BE per transition metal atom intercalated in the structure, E T M2DCOF is the total energy of the optimized TM-intercalated 2D COF, E layers is the energy of the 2D COF layers without intercalants (keeping the same ILD as in E T M2DCOF ), and E intercalants is the energy of the transition metals. Due to the negative sign on the right side of Eq. 1, more positive BEs indicate stronger interactions. From Figure , it can be observed that TM-03 configurations (intercalation at the centroid of benzene rings only) in general have larger BE than other configurations, with the only exception being Fe, which has equal BE for TM-03 and TM-04b. Furthermore, from Table , we observe that-for most configurations-TM-03 has a very small change in ILD with respect to TM-02, and in some cases is even smaller than TM-02, even though it has more intercalated atoms in its structure. This indicates high stability and stronger interactions for intercalants at the centroid of benzene rings. Another important trend observed throughout all configurations is that TM-01a and TM-04a are less energetically favorable than their TM-01b and TM-04b counterparts, which can be observed from their binding energies. This trend is also evident in the ILD (see Table ), which is smaller when intercalating atoms at the centroid of triazine rings ("b" configurations) compared to boroxine rings ("a" configurations), indicating stronger interactions for TM-01b and TM-04b. From these results, we predict that-in general-during intercalation the centroid of benzene rings will be populated first, followed by triazine rings, and boroxine rings will be populated last.