In the following step, the reaction profile of the MBH catalysed by three molecules (DABCO as a reference, M10 and M19 from Figure ) is investigated at the B3LYP-D3/6-31+G(d,p)(SMD) level. To locate the relevant structure, a template structure of the intermediates or transition states from Liu et al. is used, the present catalyst is exchanged for the one that is to be evaluated and 50 conformers of the new catalyst are embedded. The minimum energy conformer is found from GFN2-xTB constrained optimisations and the structure undergoes further optimisation at the B3LYP-D3/6-31+G(d,p)(SMD) level. The transition states TS1, TS2, TS3 and TS4 as well as intermediates 1, 2, 3 are located using Gaussian16. From the transition states, IRC calculations are performed to confirm that the transition state connects the relevant reactants, intermediates or the product. The Gibbs free energy of each structure is calculated as previously described and the relative Gibbs free energy profile for the MBH reaction catalysed by DABCO (grey), M10 (blue) and M19 (orange) is shown in Figure . Both M10 and M19 show lower activation energies from the reactants to TS3 of 19.5 and 18.8 kcal • mol -1 compared to 21.2 kcal • mol -1 for DABCO. This is in agreement with the previous calculations of the activation energy associated with TS3 at the GFN2-xTB level. Furthermore, the reaction catalysed by M19 shows a lower TS3 barrier Figure : Gibbs free energy profile of the MBH reaction with three different catalysts: DABCO in grey, M10 in blue and M19 in orange than the one with M10 which is expected from the previous calculations. All transition states and intermediate structures from the reaction catalysed with M10 have lower relative Gibbs free energies than the corresponding structures from the reaction catalysed with DABCO. From this thermodynamical point of view, one can expect the molecule M10 to perform better as a catalyst than DABCO. The intermediates and transition states besides TS3 for the reaction with M19 are approximately 2-3 kcal • mol -1 higher in relative Gibbs free energy than the corresponding structures from the reaction catalysed by DABCO. Although the reaction energy from the reactants to TS1 is with 15.2 kcal • mol -1 approximately 3 kcal • mol -1 higher than the one of the reaction with M10 one can still expect M19 to catalyse the MBH reaction effectively since the overall activation energy from the reactants to the highest energy transition state along the reaction path is lower than the one of the reaction catalysed by DABCO.