As mentioned in the Methods section, we compute QM descriptors at six DFT levels of theory We observe slightly lower correlations in energy gap and IP. The results suggest that ωB97XD and M06-2X correlate well with each other, as well as B3LYP and PBE0. This is potentially due to ωB97XD and M06-2X having similar percentages of exact exchange to one another, with the same being true for B3LYP and PBE0. For IP calculations, all hybrid functionals correlate with each other quite well, with the correlation coefficient larger than 0.99. Energy gaps, such as the HOMO/LUMO gap, are determined by the molecular orbitals, which are affected by the construction of the self-consistent field (SCF) density.