The path scoring function calculates the difference between TS3 and the reactants similar to the ts scoring. Here, instead of using the template for TS3, the structure is obtained as the maximum energy structure along the reaction path as approximated by the RMSD-PP method (path-scoring energy). The reaction path is created for the abstraction of the proton by a methoxy moiety from a tertiary carbon atom which corresponds to TS3. To generate the reaction path, a template structure of the structure before proton abstraction is used, the present catalyst is replaced with the one that is to be evaluated and 10 conformers of the new catalyst are generated. After RMSD pruning all retained conformers undergo geometry optimisation in methanol and the lowest energy structure is retained. The structure of the catalyst is cut off the intermediate and attached to a template of an intermediate after TS3 (intermediate 10) to ensure that the RMSD between the structure before and after the TS is as small as possible with the catalyst being the same conformer and having the same orientation. The so-obtained structure of intermediate 3 is optimised in methanol. The reaction path method as implemented in xTB (version 6.4.1) with k push = 0.003, k pull = -0.02 and α = 1.6 is used to obtain an approximate transition state structure as the structure with the highest energy along the reaction path. 10 conformers of the catalyst on its own are generated, and after RMSD pruning the conformers undergo geometry optimisation in methanol and the lowest energy conformer is retained. The activation energy is then obtained as the difference between the electronic energy of the approximated transition state and the sum of electronic energies of the catalyst, pNBA, MA and methanol