Given their high abundance in saccharides and other biomolecules, the inclusion of 1 J CH and 1 J CC values in MA'AT analysis The results of this work point to deficiencies in the ability of DFT, as routinely implemented in this laboratory, to calculate 1 J CC values accurately. The magnitude of the discrepancy between calculated and experimental 1 J CC values depends on how model structures were used in the calculations. However, in general, calculated J CC values were overestimated by ~4-5%, in good agreement with errors reported recently using solution NMR measurements. The source of the error is unclear, and given the relatively small dataset in this and prior work, all calculated 1 J CC values cannot be assumed to deviate from experiment in the same manner. This being the case, the application of a 4-5% correction factor to calculated 1 J CC values in an effort to bring them into better alignment with experiment is not a reliable solution.