Fig. , (e), and (f) illustrate the binding energy profiles along the axis perpendicular to the plane of the "PTBT constituent monomer" in different zones, comparing results from the OPLS-AA, OPLS-AA/corr., and B3LYP/6-311++G(d,p) methods. The "PTBT constituent monomer" is not completely planar, as the benzene and thiophene rings lie in different planes. For these calculations, the molecule was rotated such that the z = 0 plane aligns with the specific zone. In Fig. (d), the z-axis is perpendicular to the plane of the benzene ring for Zone-1. In Fig. (e) and Fig. (f), the z-axis is perpendicular to the benzene ring in Zone-2 and the thiophene ring in Zone-3, respectively.