We note the large difference between the TST predictions and the experimentally observed selectivity. One possible explanation for this is that the reaction process is partially controlled by reaction dynamics. However, it is also possible that we have missed important transition states. To check the second possibility, we explored the conformational space thoroughly for INT2 using CONFPASS. All possible conformations of TS1 and TS2 were optimized based on the INT2 structures at the DFT level for the ketone selective reaction with Cat-B. Hence, we are confident that mismatches with the experimental results were not due to insufficient conformation sampling. Secondly, the energy profile (Figure .A) reveals features of PES where dynamic effects dominate and control the selectivity. The drop from TS1 to INT2 is more than 8 kcal mol -1 , while the activation energy for TS2 is less than 3 kcal mol -1 . Thus, the trajectories can pass over INT2 easily and the process beyond TS1 may be controlled by reaction dynamics.