Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?
Susmita/Rajib
bkpsu... at gmail.com
Tue Jun 6 09:30:53 UTC 2017
Dear All, particularly, Dr. Rybkin,
Please refer to the subject of my email.
I just used Williamson's Ether Synthesis as an example.
I wish to do this for any reaction, provided they are experimentally
possible.
Manually calculating BDE for any arbitrary bond is difficult, so I
wish to have it done by software, like clicking on any bond and
finding the BDE for the said bond.
But then. that cp2k is not GUI I learnt rather late.
So I believe I won't be installing the package after all!
Thank you for making my stay on this forum uneventfully safe.
Regard,
Rajib
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