Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?
bkpsu... at gmail.com
Fri Jun 2 05:41:00 UTC 2017
Hello, Illustrious Members!
I have a query:
Let us assume one is in possession of a particular named organic reaction.
In that reaction a set of reactants change into a set of products.
It is very easy to observe in those named reactions as to which bonds
have broken down to form other newer bonds.
Is it possible in CP2K to determine Individual Bond Dissociation
Energy for any such Bond of those reactants and products?
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