Having determined that B97-3c works well as an intermediate method for this kind of dimer, ensembles were generated and refined for a series of homodimers of tricyclic (hetero-)aromatic compounds, namely anthracene (Anth), phenanthrene (Phen), benzo-[h]quinoline (BzQuin), dibenzothiophene (DBT), dibenzothiophene oxide (DBTO), dibenzofuran (DBF), fluorenone (Fluor), and N -methylcarbazole (MeCarb), see Figure . After optimizing the geometries of the CREST-generated dimer structures using B97-3c, the geometries were inspected visually and structures that had single point energies within 0.2 kJ/mol of a visually indistinguishable structure were removed from the ensemble. We then used ωB97X-V 42 /def2-QZVPP //ωB97X-D4/def2-SVP to compute high-quality geometries and single point energies for the reduced ensemble. Computations were performed both in vacuum and in SMD//CPCM toluene solution. Gibbs free energies of dimerization were computed for the final geometries using both the equations and, for cases in solution, the correction for concentration discussed previously. Note that, as per convention, all binding energies in this paper are reported as the energy of the monomers minus that of the dimer, to ensure that a bound complex has a positive binding energy. Gibbs free energies of dimerization are reported as the free energy of the dimer minus those of the monomers, to ensure that a spontaneously formed complex has a negative Gibbs free energy of formation.