Figure compares the electronic energy profiles of the Schrock catalyst (with the HIPT substituent) obtained in this study to that obtained by Thimm et al. Figures and in the SI contain additional direct comparisons between the reaction energies of all sub reactions. The differences in reaction energies are in the range 0-10 kcal/mol and only the reaction energy of the NNH + NNH step deviates by more than 10 kcal/mol. There are three possible reasons for the observed discrepancies: the different solvation model and auxiliary basis set in ORCA3 and ORCA5, and conformation differences (Thimm et al. do not provide coordinates). The overall reaction energies, which corresponds to the following reaction