Initial conformer ensembles for the homodimers were generated using CREST, 14 in noncovalent interactions (NCI) mode. By default, CREST uses the GFN2-xTB method 23 for all computations. All 3c and DFT computations were done in ORCA 5.0.4. ORCA uses the RIJCOSX approximation for all 3c and DFT computations by default. For computations on solvated systems, where the solvent considered was toluene, the conductor-like polarizable continuum solvation model (CPCM) was used for geometry optimizations and the solvation model based on density (SMD) for single-point energy calculations.