I need to calculate the binding energy of an atom to a surface using the BSSE-CP correction. I must take into account the deformation of the surface during the adsorption process using the equation:

∆ECP bind(AB) = ECP int (AB) + EA def(A) + EB def(B)=∆ECP bind(AB) = [EAB AB(AB)−EAB AB(A)−EAB AB(B)]+[EA AB(A)−EA A(A)]+[EB AB(B)−EB B(B)]

(retrieved from http://vergil.chemistry.gatech.edu/notes/cp.pdf)

In order to to that, I have to calculate the energy of the surface as it appears in the cluster.

Must I perform this calculation separately or can I use the results from the BSSE calculations? Both energies are not the same:

Total DFT-D energy = -1615.5445226Ha

Total energy A(B) = -86.847072

Total energy B(A) = -1528.575822

Total energy A = -86.950460

Total energy B (Surface) = -1528.577920 Ha

Total energy B taken separately=-1528.7203389 Ha