The ts scoring function calculates the difference in electronic energy between the TS of the rate-limiting step (TS3) and the reactants (MA, pNBA, methanol, catalyst) using GFN2-xTB and the GBSA solvent model for methanol (ts-scoring energy). Instead of performing an exhaustive diastereomeric and conformational search for the lowest energy TS structure, a template structure of TS3 taken from Liu et al. is used. The catalyst present in the template is replaced with the catalyst that is to be evaluated and 10 conformers of the catalyst are generated using ETKDG as implemented in RDKit . Only conformers that differ by at least 0.5 Å in rootmean-square deviation (RMSD) on the heavy atoms from each other are retained. Each conformer is then optimised in methanol using GFN2-xTB and the GBSA solvent model while keeping the atoms of the template fixed at their respective position and the lowest energy conformer is retained. Moreover, 10 conformers of the catalyst on its own are generated, the same RMSD pruning is applied and each conformer is optimised in methanol. The activation energy is then calculated as the difference between the electronic energy of the approximated TS and the sum of electronic energies of the catalyst, pNBA, MA and methanol (∆E