In this work, we follow the accepted mechanism for the catalytic dehydrogenation of cycloalkanes by the Ir-PCP type pincer complexes as reported in Refs. . The basis for our HTPS protocol is the calculation of thermodynamic barriers (∆G r = ∆G f,products -∆G f,reactants ), for each of the six dehydrogenation steps of H12-NEC (shown in Fig. ) using the aforementioned reaction mechanism. We use our group's library generator code, ChemLG , to generate initial geometries for 1) catalyst molecules, 2) NEC structures corresponding to the six dehydrogenation reactions, and 3) six catalyst-NEC adducts for every catalyst.