Figure 8.

The periodic GIPAW results for the five most likely o‐fluorophenol structures optimized at the periodic PBE‐TS level of theory. The labels A–E correspond to structures oF_A to oF_E in the text. The correct structure is expected to approach the experimental (expt) ¹²⁹Xe NMR parameters, when the computed GIPAW/PBE result is scaled with factors obtained using different pure and hybrid DFT functionals with increasing amount of exact exchange in the series of PBE→BLYP(0 %)→B3LYP(20 %)→BHandHLYP(50 %). The SO correction is added to BHandHLYP values of all structures (blue diamonds). For structures oF_B and oF_D, the final points (indigo crosses) include also the effect of Xe dynamics (DYN) at T=300 K.