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

Vladimir Rybkin rybk... at
Fri Jun 2 09:29:26 UTC 2017

Dear Rajib,

1) a real reaction (if it's not a dissociation of a diatomic molecule) is 
never reduced to breaking/formation of bonds, but is always followed by 
structure rearrangement;
2) yes, it's possible calculate the reaction energy, which is an 
observable, with CP2K (as well as with any other molecular simulation code) 
if reactants and products are treated consistently (same level of theory, 
full structure relaxation);
3) real reaction energy is NOT the individual bond dissociation energy. The 
question of interpretation of this number is entirely the responsibility of 
the user, since bond dissociation energy is not a rigorous 
quantum-mechanical concept; 
4) individual bond energy can also be calculated if all degrees of freedom 
except for this bond are frozen. Whether this number has any meaning is 
again at the responsibility of the user. 



пятница, 2 июня 2017 г., 7:41:02 UTC+2 пользователь Susmita/Rajib написал:
> 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? 
> Regards 
> Rajib 
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