Structural analysis for each DFT descriptor provided suggestions for the rational design of photocatalytically active COFs. Porphyrin, pyrene, triphenylamine, and TPTA-containing COFs were associated with visible light absorption, which can be considered when designing photocatalytic COFs to harvest sunlight. Most β-ketoenamine-linked COFs with TIBT in corrected with our empirical adjustment to mimic PBE0 values.