In conclusion, the NEO-B3LYP-D3(BJ) method recovers in all tested cases a PES which is in agreement with experimental observations. It thus provides a feasible computational method to obtain (partially) corrected PESs which directly include NQEs like anharmonic zero-point energies and captures the nuclear delocalization. This is a step forward in providing the right answer for the right reasons for challenging cases to regular DFT calculations. Therefore, it is particularly useful for the analysis of experiments targeting cold molecular clusters. Questions surrounding the kinetics and dynamics of cluster formation and solvent e↵ects still remain elusive. To tackle those effects, vibrational NEO based analysis as well as NEO molecular dynamics will be employed in future studies.