Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?

Susmita/Rajib bkpsu... at gmail.com
Mon Jun 5 17:43:21 UTC 2017


Dear All,
I will provide with a specific example:
Say, for Williamson's Ether Synthesis, with the reaction of sodium
ethoxide with chloroethane to form diethyl ether and sodium chloride.
Here, I would need to know the average BDEs of the bond between Sodium
and Oxygen in socium ethozide, that between carbon and chlorine in
chloroethane, and that between Sodium and Chlorine in Sodium Chloride
separately from the software itself.
Could I ''also'' get to look at a few png files of some molecules? Of
some particular bonded atoms in a molecule?
I hope I have explained myself clearly.
Regards,
Rajib



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