The nomenclature in Eq. ( ) reflects structures submit-ted by different groups in the third blind test of crystal structure prediction, with "Expt." indicating the conformer in the experimental crystal structure. DFT calculations were previously found to reverse the order of the experimental conformer with that of conformer Day-1, and furthermore to over-stabilize the van Eijck-3 conformer by about 2 kJ/mol. DFT and DC-DFT results for molecule X in the gas phase are shown in Fig. (a). Similar to trends observed previously, each of the GGA and meta-GGA functionals that we consider overestimates the stability of the van Eijck-3 conformer relative to the experimental one. Of the conventional (self-consistent) DFT approaches, only BLYP+D3, B3LYP+D3, and SCAN0+D3 predict qualitatively correct relative energies for the closelyspaced experimental and the Day-1 conformers, which are the least-stable conformers in isolation. On the other hand, using DC-DFT all of the functionals examined here place those two conformers in the correct energetic order. The DC procedure also reduces the overstabilization of conformer van Eijck-3, relative to the self-consistent DFT results.