DFT packages demonstrate the ability to accurately predict and experiment is due to VASP's special definition of its computed shielding tensor . Further, figure 1 (c) demonstrates a strong correlation between the two packages with R 2 = 0.99 and RMSE = 3.0 ppm, suggesting that future calculations with either of these codes should yield comparable results. We also noticed a "clustering" behavior of the data points showed in the correlation plots above based on the local coordination numbers (4,5 and 6). To better understanding the performance of DFT within coordinate environment, we also plot the correlation between DFT and experiment separately for each coordination numbers. Please refer to the Supplementary Information section IX for more details. Outliers can be identified by plotting the standardized residual values against each independent variable (Supporting information Figure ) and identifying those that fall outside of a given confidence interval, which for this study was set at 99%. Detailed discussion about the outliers can be found in Supporting Information Section II.