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We investigate a dimer of an organic molecule. It is linked together by two hydrogen bridges.

a) What is the best way to calculate the bonding energy of the dimer?

One possible approach is to optimize the geometries of the dimer and the monomer with classical DFT methods, let’s say B3LYP/6-311+G(d,p). The energy of the monomer is corrected with BSSE correction. The difference between (2x)monomer and dimer energy gives the bond energy of the hydrogen bond.

b) Is that correct?

c) How to do this type of calculation with modern dispersion-corrected DFT methods?

d) Which method / basis set combination would you propose?