Relative energies of the axitinib crystal polymorphs are shown in Fig. ) and the various DC-DFT approaches perform similarly except that the energy gap between the lowest-energy polymorph (XLI in all cases) and the others varies by up to 8 kJ/mol depending on the choice of functional. The ordering of the (near-degenerate) polymorphs VI and XXV is uncertain in the DC-DFT calculations, but that is true experimentally as well. Otherwise, DC-DFT consistently predicts the correct energetic ordering of the polymorphs, for all functionals tested, although the energies are spread out over too large a range in some cases, by up to 4 kJ/mol. The relatively poor performance of DC-DFT for axitinib, as compared to ROY or molecule X, is a bit puz-zling given that S atom is smallest for axitinib. That observation, combined with the fact that self-consistent BLYP+D3 and B3LYP+D3 calculations perform well for axitinib, suggests that functional-driven error may exceed density-driven error for this molecule. Given the nature of the conformers that are considered here, the π-delocalization issues are largely confined to one end of this molecule, and the considerably larger size of axitinib (relative to either ROY or molecule X) may wash out the advantages of DC-DFT in this case. It is possible that a fragmentation approach, 89 with DC-DFT applied only to the part of the molecule that is subject to significant delocalization problems, could improve the situation, but we have not pursued such an approach here. In any case, results for axitinib highlight how density-driven error is only one factor that affects conformational energies in large, conjugated organic molecules, and caution against assuming that DC-DFT is a panacea for such problems.