Talk:MRD:bibabu
Good report, it's complete. I am missing some plots to prove some of your results, however. For your last answer, you could have referenced Polanyi's empirical rules.
I'm adding here a comment about your second answer which for some reason doesn't show up as an inline comment: Your second answer is a bit confusing. The TS is a single point in the PES, which you actually identify correctly as HA-HB = HB-HC = 0.9091 A. But your following comment does not make sense: The internuclear distance between HA and HB, and that between HB and HC is always the same, with a regular up and down period between 2.0 A and 0.6 A. Since the distance between three atoms does not change overtime, they must be at transition state. Either it is always the same, or it oscillates between two values (2.0 A and 0.6 are quite distinct from one another), but you can't have both. Maybe you added the wrong screen shot?