We tested the distributions of the (SA) 10 (DMA) 10 energies based on both ABCluster and CREST sampling. Using 10 parallel simulations, we obtained the exact same trends as for the (SA) 10 (AM) 10 system (see Figure and Figure ). We see a similar shift in the distribution as was shown for the (SA) 10 (AM) 10 system. This further demonstrates that we cannot rely on the GFN1-xTB energies to obtain the best possible target B97-3c structures. Therefore, single-point calculations at the B97-3c level are required on top of all GFN1-xTB configurations. energies and the B97-3c (free) energies. We suspect this behavior to be caused by too poor geometries at the GFN1-xTB for large clusters, which are then too far away from the B97-3c target structures. To look into this effect, we sampled the (SA) 5 (DMA) 5 clusters with ABCluster and then fully optimized and calculated vibrational frequencies at the r 2 SCAN-3c and B97-3c levels as well. Figure presents the correlation of electronic energies for geometries optimized at B97-3c and GFN1-xTB. For each data point, the two geometry optimizations were initiated from the geometry given by ABCluster. Data for r 2 SCAN-3c can be seen in the supporting information, Figure . Figure shows that there is almost no correlation between the GFN1-xTB and B97-3c results (R = 0.093). This suggests that if our target method in the configuration sampling approach is B97-3c, we cannot rely on cut-offs in the GFN1-xTB (free) energies. Introducing such a cut-off would certainly lead to low-energy conformers being missed.