This configuration is called cofacial configuration. We explored the charge transport integrals in that configuration as a function of the intermolecular distance (see Fig. ); ii) starting from the cofacial configuration described above, both molecules were kept fixed at an arbitrary yet model distance of 14.7 Å and we then explore angular configurations rotating one molecule around its C 8 axis (see Fig. ); iii) again, starting from the cofacial configuration at an initial fixed distance of 14.7 Å, we explored the CTI when coplanarity is lost by moving one molecule along the direction of the C 8 axis (see Fig. ); iv) starting with the molecules oriented with the C 8 direction in parallel, one of the molecules was placed on top of the other at an initial distance of 6 Å. This configuration receives the name of tubular configuration. Then, we moved the top molecule in the C 8 direction (see Fig. ); v) in the tubular configuration at a fixed distance of 6.7 Å in the C 8 direction, the top molecule was displaced from the perfect tubular configuration, translating it in a direction perpendicular to the C 8 direction (see Fig. ); vi) the molecules were reoriented keeping the C 8 axis perpendicular, and placing one molecule (the so-called "T" or herringbone configuration) at the fixed distance of 10.0 Å in the C 8 direction with respect of the molecule in the bottom, to finally translate the molecule in the top along its C 8 direction (see Fig. ).