Relaxed conformational energy scans are examined for several of the molecules in Fig. , using geometries taken from the literature. For the ROY molecule, the ∠S-C-N-C torsional angle indicated in Fig. is used, whereas for rubrene and fluorinated derivatives thereof, the dihedral angle ∠C 1 -C 2 -C 3 -C 4 was used. Singlepoint potential energy profiles here were then computed at the SCAN+D3, SCAN0+D3, and SCS-MP2D/CBS levels of theory. For ROY, the DFT calculations use the aug-cc-pVQZ basis set as indicated above, although for rubrene and its derivatives, aug-cc-pVTZ is used instead.