For complex 15-16, which is complex 3 from S30-L, the lowest-energy structure generated by LEDE-CREST was visually similar to the published structure, as it had the nitroaromatic moiety bound in the pincer complex, but it had an RMSD of 2.19 Å. The difference is largely due to rotation of the nitroaromatic within the binding pocket. The closest structure to the published one which was generated by LEDE-CREST was the 16th in the ensemble, with an RMSD of 1.19 Å, and an energy 9.5 kJ/mol above the lowest-energy structure. Similarly, for CREST, the lowest-energy structure had an RMSD of 1.45 Å, while the best match was the 46th conformer, with an RMSD of 1.08 Å, and an energy 18.6 kJ/mol above the best-energy structure found by CREST. These results indicate a rather poor match with the published D3/def2-TZVP geometries reported in S30-L .