The present assessments of the accuracy of calculated 1 J CC values were limited to functionals and basis sets that have been used extensively and successfully to compute 2 J CH , J CH , 2 J CC and 3 J CC values for use in MA'AT modeling of saccharides. The use of different functionals and basis sets is, however, likely to affect the differences between calculated and experimental 1 J CC values, and future studies of these variables might lead to better agreement between theory and experiment.