To apply this scheme to the database, we first tested the correlation between PBE and PBE0 descriptors values for a small subset. We manually selected 20 COFs to compose a representative subset where we could evaluate the above-mentioned PBE-based strategy to determine the validity of the strategy in our systems of interest. The dataset is chosen to contain 2D as well as 3D COFs, also including structures with heteroatoms, and is displayed in Table . Figure shows that PBE and PBE0 display a linear relationship for ionization potential (IP), electron affinity (EA), and band gap energies (R 2 rounded values of 0.99, 1.00, and 0.99, respectively), even more than MOFs (R 2 values of 0.92, 0.98, and 0.93 respectively). For band gap values, we observed the well-established band gap opening effect of hybrids compared to GGA functionals. Similarly, the charge separation descriptor can be empirically adjusted to PBE0 values based on the correlation displayed in Figure . ).