[Wien] Classical example on chemical reaction path to demonstrate the practical power of ab initio calculation?

[Tianjiao Zhang]

Hello,
I am looking for a good example being able to demonstrate that 
first-principles calculation is useful in clarifying chemical reaction path 
and can practically help improve the yield of chemical reactions.
Any hints from you masters on this subject ? In particular, any reference 
about doing this using WIEN ? 
  Sincerely,
 Tianjiao
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