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Re^4: simultaneous bond scan

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


Alex,

I will send you an email

As to the symmetry, I am looking at every single opportunity and possibility in locating this TS as so far I have not been able to obtain even a ground state TS guess. After several manual constrained scans I always got TS guess with two negative frequencies and I still have not figured out what to do about that

I acknowledge that thermal TS might be just very high in energy and only excited state TS will have reasonable structure. But, again, I have not been able to get a clean guess for TS so thought that symmetry might speed up my calculations to begin with


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