The previous sections demonstrated that B97-3c and r 2 SCAN-3c have shown promising performance in generating optimized geometries, and both methods yield the most similar results. GFN1-xTB, being a low-level method, might not be accurate enough to produce the final structures. However, it can still be beneficial as a pre-optimization method to save computational resources. We tested two different sampling schemes to investigate the potential computational gain in using GFN1-xTB for pre-optimization of the (SA) 10 (DMA) 10 cluster: