We begin by benchmarking the ability of DFT to predict chemical shielding tensors against experimentally compiled chemical shift tensors. Unfortunately, in cases where the central transition pattern is strongly influenced by the second-order quadrupolar interaction, it can be challenging to extract information on the chemical shift tensor . In particular, many references do not report the anisotropy of the chemical shift and the asymmetry parameter from the shielding tensor due to the dominance of quadrupolar interaction , leaving only the isotropic chemical shift to compare with our computational dataset. Figure . a) Experimental δ iso (ppm) versus VASP calculated σ iso (ppm). b) Experimental δ iso (ppm) versus CASTEP calculated σ iso (ppm). c) VASP calculated σ iso (ppm) versus CASTEP calculated σ iso (ppm). In plot a) and b), the outlier species are highlighted in red. Note: the different slopes and the computed shielding values, not adjusted for reference values, reflect different embedded assumptions between VASP and CASTEP codes .