In Ref. , the dehydrogenation of H12-NEC has been reported without the use of any solvent. Thus, we initially setup our DFT calculations in a similar fashion. To account for the solvent effects of liquid phase H12-NEC, we use the CPCM model for solvation . We use a dielectric constant of 1.3 and a refractive index of 1.6394 for H12-NEC. For a small subset of 200 catalyst molecules, we also run the same calculations using gasphase H12-NEC, i.e.without the use of a solvent field, and compare the values of ∆G in both cases. We note that there is only a marginal difference between the two values, with the minimum and maximum values at -0.3 and +0.81 kcal/mol respectively. A scatter plot of these calculations for the 200 catalysts is shown in Fig. of the SI. Thus, for the remainder of the molecules in our library, we utilize the latter approach to calculate the properties of interest as these calculations have a lower computational overhead.