The 50 top-scoring molecules from the final populations of 4,000 GA searches are selected, which results in 1,234 unique NBD/QC systems. Then M06-2X/6-311+G(d) TDDFT caculations are performed on the 230 systems with SQM-predicted energy densities, absorption spectra, and TBR barriers above 0.2 MJ/kg, 350 nm, and 160 kJ/mol, respectively. TDDFT calculations on all 230 molecules reveal that 116 molecules have absorption maxima above 350 nm. The energy densities for the 116 with absorption maxima above 350 nm are then computed and the 38 molecules with energy densities higher than 0.4 MJ/kg are selected for barrier computations. The final results are 15 molecules with a TBR barrier higher than 150 kJ/mol. Five of the molecules have energy densities greater than 0.45 MJ/kg and the main conclusion of this study is that the largest energy density that can be obtained for a single NBD/QC moiety with these substituents, while maintaining a long half-life and absorption in the visible spectrum, is around 0.55 MJ/kg. Table : Information about the systems used in Figure and Figure including references to experimental studies examining the systems. The bottom panels (d, e, and f) show the results of the NBD/QC systems with SQM-predicted energy densities, absorption spectra, and TBR barriers above 0.2 MJ/kg, 350 nm, and 160 kJ/mol, respectively. However, systems without a confirmed transition state structure at the DFT level of theory are omitted in the bottom panels, which limits the number of presented NBD/QC systems from 230 to 147. The green dots corresponds to the 15 NBD/QC systems shown in Table and the orange line represents the line of equality.