[CP2K-user] [CP2K:21243] Re: Calculating binding energy

[Oksana Grinevich]

nh3_last - optimization file
nh3last_1 - energy for optimized geometry of bonded system
nh3last_3 - energy for optimized geometry of lone graphene
nh3G24_2 - energy of lone ammonia on a distance (imitation of infinity 
distance)


воскресенье, 2 марта 2025 г. в 22:41:59 UTC+3, 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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