In this subsection, we focus on the structural properties of the optimized intercalated 2D COFs. Structural features including average bond distances and average angles for the sixty-three intercalated bilayers are displayed in Table of the supplementary information. To summarize the information in Table , Next, we pay attention to two important features that describe TM interactions with the 2D COF: 1) binding energy (BE) of transition metal intercalants in the 2D COF structure, and 2) average interlayer distance (ILD) between the two COF layers. The third column of Table shows the average interlayer distance (ILD) between COF layers for all intercalant concentrations. As a reference, the pure 2D COF has an ILD of 3.34 Å. Furthermore, in Figure we plot the relative binding energy per intercalant for all 2D COF TM intercalations calculated in this work. Binding energy was estimated using the following equation: