It is important to note that experimental NMR data is often subject to various sources of error, such as instrumental calibration, solvent effects, signal resolution and measurement conditions. This highlights the strength of the DFT-NMR approach , which allows for more accurate structural determination and assignment of chemical shifts, even when experimental uncertainties are present. While the majority of the calculated values agree well with the experimental data in Table , we identified a potential error in the assignment of the δH of C8 and C9 carbon sites in Bui et al . Specifically, the experimental values for these sites were reported as 0.90 ppm and 1.82 ppm, respectively . However, based on our calculations and a detailed examination of the ¹H-NMR spectrum, we suggest that the correct values are more likely to be 1.82 ppm for C8 and 1.90 ppm for C9. The error could be attributed to signal overlap or measurement uncertainties inherent in NMR spectroscopy . Our results emphasize the importance of careful considering experimental errors when interpreting NMR data. The discrepancies identified in this study demonstrate how DFT-calculated chemical shifts can help correct or refine experimental assignments, particularly in complex molecules like the exo-TCD isomers.