The two key questions are whether the xTB electronic energy-based GA search provides favorable reaction free energies at the B3LYP level and, if so, whether the reaction free energies of other steps in the catalytic cycle are affected. For the NH 3 N 2 reaction the GA-derived ligands all display more favorable reaction energies than the Schrock catalyst reference (7.86 kcal/mol), while for the NH + 3 NH 3 reduction four of the six ligands have favorable reduction energies. Finally, for the NH 3 NH 3 N 2 step, there are three ligands for which the reaction energy is lower than for the HIPT supstituent. However, all energy differences are still positive. To see a xTB and DFT comparison of scoring step reaction energies for the 20 molecules see Figure in the SI. The molecules in bold in Table are discussed in more detail below.