The reaction profile for the PBE optimized structures are shown in figure . As mentioned in the main section, there were many problems with SCF convergence. Both for the GA proposed molecules, but also in particular for the reference Schrock catalyst structures. Many things were tried in order to obtain the relaxed structures which the energy profiles in S10 are based on. In order to converge the structures, the solution was to use a smaller steps size for internal coordinates in the geometry optimization. The orca keyword M axStep had a default of 0.3 and this was set to 0.03 for the Schrock catalyst optimizations for all 15 intermediates. This severely increased computation time, but the SCF failure was avoided.