These DFT SP scores are used to discard molecules with low scores as it was not computationally feasible to do DFT verification on all molecules. A cutoff of 10 kcal/mol is used for both protonation and reaction energies. This corresponds to a normalized value of 0.45. For the remaining molecules, the lowest DFT SP energy conformers for each of the 3 scoring intermediates are optimized with def2-TZVP/PBE yielding electronic energies for DFT relaxed structures that are used to compute final DFT based reaction energies.