Fig. 3: Comparison of CASTEP computed 29Si reduced shielding anisotropy ζσ versus experimentally reported reduced chemical shift anisotropy ζδ.
From: Enabling materials informatics for 29Si solid-state NMR of crystalline materials
The outliers (shown by ▲ symbols) were closely analyzed in terms of experimental and computational error. (See comparison to VASP-computed values in Supplementary Fig. 10).
