The deviations for individual configurations are shown in Figure (coordinates are compiled in Tables . 6 to S2.8, and numerical values of 𝑑𝑒𝑣 are given in Table .9). The average .10, some scatter is evident, with the difference between the shortest and longest distance obtained with different functionals varying between 0.13 and 0.31 Å. However, there are no clearly discernible trends in the sense that some functionals deliver systematically longer distances than others. As a consequence, a calculation of the average over all seven configurations results in relatively similar values, which fall in a range from 2.31 to 2.38 Å. Corresponding observations can be made for the hydrogen bond angles.