For all four GA-predicted structures, we obtain simulated 19 F spectra that are in close agreement with the experimental TiOF 2 spectrum (see Fig. for structure 4 and Fig. for all four GA-predicted structures), with average chemical shift values ranging from 22.6 ppm to 25.4 ppm (Table ). Moreover, the chemical shift anisotropies are well-modelled, as evidenced by the correct reproduction of the spinning sidebands. The simulated and experimental spectra are not perfectly superimposed due to slightly different averages and larger spreads in the calculated chemical shift values compared to the experimental data. This discrepancy is not altogether unexpected given the large chemical shift range of 19 F (over 1000 ppm ), the inherent uncertainty in our σ iso → δ iso relationship, and the use of finite-size 4×4×4 structural models as approximations to the experimental structure.