[CP2K-user] [CP2K:21220] Calculating binding energy

[Oksana Grinevich]

I am running calculations to obtain binding energy of a molecule on the 
graphene sheet. After obtaining the energy value of this system (bonded), I 
calculate the energy values for lone molecule and lone graphene atoms (I 
tried with the same coordinates and varying them). Thus, I can roughly find 
the excess (adsorption) energy as follows:

E (excess)=E(bonded)-E(lone molecule)-E(lone graphene)

After this step I want to convert this energy to kJ/mol (*2625.5). It 
worked pretty well for benzene on graphene (obtained 40 kJ/mol) and other 
aromatic structures but for ammonia and triethylamine I can obtain 
something like 700 kJ/mol or even more which seems not physically corrected 
values.

I would like to know where I did wrong and what can I do to improve results.

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