For the 3066 catalysts generated through our library generation process, the SMILES codes and the corresponding building blocks for the top 20 catalysts in terms of the lowest ∆G r for all of the six dehydrogenation reactions is tabulated in Table of the SI. The distribution of Gibbs free energies (blue) and enthaplies (red) in kcal/mol, along with the corresponding kernel density estimates (line curves) and mean values (dotted vertical lines) for both thermochemical properties, for the six dehydrogenation reactions of H12-NEC is shown in Fig. .