**3.5 Section conclusion**

The DFT calculations with the GO procedure that were used for the dimers with the hydrogen bond, had described the enthalpy of the molecular interaction and the bond lengths quite satisfactory. For most systems, the intermolecular bond energy is even overestimated. However, this model cannot explain the spatial arrangement in the condensed phase because the electronic density should be localized within a dimeric shape in this case.

Unlike the dimer model, the transformation model suggests the variants of mutual molecular disposition under the bonding between the chains or the stacks. However, it requires the use of suitable experimental data. In this case, as a criterium of the results' validation, the absence of the negative vibrational frequencies can be taken. Although these calculations are somewhat intuitive, they allow to predict the reasonable structure arrangement of the supramolecular system.
