We would like to emphasize the advantages of NEO-DFT also for the next test system, the dimer formed between anisole and 2-naphthol. Experimentally a combination of jet-cooled FTIR spectroscopy and laser-induced fluorescence spectroscopy, as well as resonanceenhanced two-photon UV ionisation spectroscopy was employed by Nejad et al. They observed only the OH-O bound dimer, whereas the OH-⇡ bound dimer remains experimental elusive. The theoretical methods applied also provide diverse results from B3LYP-D3(BJ) favoring the OH-⇡ structure by 0.7 kJ mol 1 and 0.5 kJ mol 1 for the def2-TZVP and def2-QZVP basis sets and only twist the preference slightly to the OH-O structure with 0.1 kJ mol 1 and 0.2 kJ mol 1 for the def2-TZVP and def2-QZVP basis sets if three-body dispersion corrections are included. However, neither of those results would energetically explain the complete elusiveness of the OH-⇡ dimer. Moreover, unscaled MP2 variants also favour the OH-⇡ structure. By employing SCS-MP2 or PNO-LCCSD(T)-F12b the OH-O structure is favoured. PNO-LCCSD(T)-F12b/cc-pVTZ-F12 should be within a kJ mol 1 of the complete basis set limit of CCSD(T), the current gold standard of quantum chemistry. In this case, the OH-O structure is about 3 kJ mol 1 lower in energy. Overall, this provides an excellent benchmark for the NEO-B3LYP-D3(BJ) method. The results obtained for the anisol 2-naphthol dimer with regular B3LYP-D3(BJ) and NEO-B3LYP-D3(BJ) are displayed in Fig. . B3LYP-D3(BJ) prefers the OH-⇡ bound dimer by 0.54 kJ mol 1 which is in agreement with the results from Nejad et al.. However, by employing NEO-B3LYP-D3(BJ) the PES changed noticeably to a strong preference of the OH-O bound dimer which is energetically favoured by 1.97 kJ mol 1 . Compared to the PNO-LCCSD(T)-F12b and the experimental conclusion, the obtained results with NEO-B3LYP-D3(BJ) are in line with both. However, it should be noted that the NEO-B3LYP-D3(BJ) results are obtained at much lower computational costs in comparison to the PNO-LCCSD(T)-F12b results.