Next, the average calculated and experimental dihedral angles can be compared. For Ω, DFT functionals predict smaller average dihedral angles compared to experiment, with differences ranging from -0.4 to -1.3 • from experiment (Table ). On the other hand, the XMS-CASPT2 computed average Ω value is +2.4 • larger from experiment. The values of χ computed with DFT have differences of -0.1 to +1.4 • from experiment. XMS-CASPT2 had a slightly larger difference of +5.6 • from experiment. However, crystal packing will certainly impact the experimental angles and therefore comparisons between DFT and XMS-CASPT2 structure are more direct.