Fig. 1: Comparisons of computed chemical shielding and experimental chemical shifts.
From: Enabling materials informatics for 29Si solid-state NMR of crystalline materials
a CASTEP computed 29Si isotropic chemical shielding values (σiso) versus experimentally reported 29Si isotropic chemical shifts (δiso), R2 = 0.99 and RMSE = 1.39 ppm. b VASP computed 29Si isotropic chemical shielding values (σiso) versus experimentally reported 29Si isotropic chemical shifts (δiso), R2 = 0.98 and RMSE = 1.45 ppm. c CASTEP-computed versus VASP-computed 29Si isotropic chemical shielding (σiso) values with a linear regression, R2 = 0.99 and RMSE = 1.34 ppm. For all three plots, the fit to a linear regression is shown in the figure.
