Figure 6.

¹²⁹Xe NMR parameters computed at screening (nonrelativistic DFT/BHandHLYP/MHA) level for cluster models of the predicted clathrate structures of o‐fluorophenol. Structures with asymmetry η>0.04 are shown as blue crosses, whereas structures with symmetric chemical shift tensors (η≤0.04) are shown as green squares. The experimental data (expt, black filled circle) is included for comparison. Structures that were considered for further study are connected with the black arrows to the periodic GIPAW/PBE calculation of Xe shielding from periodic PBE‐TS optimized structures of the corresponding crystal (red diamonds). The labels A–E correspond to structures oF_A to oF_E in the text.