For the two dimer poses and the 17-20 shells, geometry optimizations in the gas phase using the B3LYP functional, D3(BJ) dispersion correction and def2-TZVP basis set were carried out. We performed frequency calculations in the ground state to investigate the nature of the obtained stationary points, and found no imaginary frequencies. Unless otherwise stated, the results of quantum chemical calculations were obtained using ORCA package version 4.2.1.