Figure 2.

Experimental (black) and calculated (indigo) ¹²⁹Xe NMR powder spectra of o‐fluorophenol (top) and m‐fluorophenol (bottom) with ¹²⁹Xe gas reference at zero. Calculated spectra for all structures were obtained from BHandHLYP‐scaled periodic PBE NMR parameters at PBE‐TS optimized geometry (method/structure=BHandHLYP/PBE‐TS). For the most probable candidates, oF_D and mF_A, results from different periodic modeling levels are displayed: (1, green) PBE/CSP, (2, orange) PBE/PBE‐TS, (3, indigo) BHandHLYP/PBE‐TS and (4, red) BHandHLYP/PBE‐TS with effects due to Xe dynamics at T=300 K (see text for details).