[CP2K-user] Adsorption energy on graphene

[coko312]

Dear cp2k community,

I am trying to reproduce the results of this publication for Xenon 
adsorption on graphene using cp2k 
: https://pubs.acs.org/doi/abs/10.1021/jp110669p

My calculation is not going so bad, the SCF loops converge and Xenon gets 
equilibrated at the "hollow site" with an equilibrium distance of 3.67 A, 
but the adsorption energy is clearly wrong : 53 kJ/mol instead of 12-16 
kJ/mol (see tables extracted from the publication).

I am not an expert of cp2k and DFT so there must be a parametrization error 
somewhere in my files (attached). What would you suggest? 

Best regards,


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