The five GA searches resulted in a total of 448 unique molecules and the goal is now to select a handful of molecules for which the entire reaction mechanism is computed at the DFT level and, if promising, for experimental validation. Figure A shows the distribution of ts scoring energies for the 448 unique molecules. Next, for 435 out of 448 molecules the structure of the true transition state TS3 at the GFN2-xTB level is successfully located and the activation energy is calculated as the difference in electronic energy of TS3 and the reactants. A histogram of the calculated activation energies is shown in Figure B. The activation energy for all 435 molecules is significantly lower than that of DABCO (-37.4 kcal • mol -1 ), which is a known catalyst. Next, the retrosynthesis tool Manifold is used to determine the minimum number of synthetic steps required to synthesise each molecule from commercially available building blocks. The minimum number of steps is evaluated for synthetic routes involving molecular starting blocks from selected catalogues (generic, molport, emolecules, mcule) with a maximum lead time of 2 weeks. The histogram of the minimum number of synthetic steps is shown in Figure C. A number of 132 molecules can be synthesised in one step from commercially available building blocks and a subset is shown in Figure .