[CP2K-user] [CP2K:21234] Re: Calculating binding energy

[Quentin Pessemesse]

Hello, 
Could you please send the .inp files so that I can have a look ? It looks 
like maybe something went wrong with the geometry optimization of either 
your lone components or your adduct.
Best,
Quentin

Le mercredi 26 février 2025 à 13:22:13 UTC+1, Oksana Grinevich a écrit :

> 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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