Table : Comparison of NMR parameters of the dynamic hydroxyl region of the experimental fits of the CO 2 dosed CD-MOF (see Fig. ) and KHCO 3 (s) (Fig. ) and the MLFF-MD calculated values for KHCO 3 (s) through cartesian tensor averaging. In a similar fashion, a refined fit for K 2 CO 3 (s) may be estimated through dynamic modelling. The three distinct carbonyl environments within the K 2 CO 3 •1.5 H 2 O structure are defined as having 0, 1 and 2 adjacent hydrogen bonds, respectively. Assuming an intermediate exchange regime (Fig. ), δ iso and η Q values produced with stochastic hop modelling using EXPRESS (see Fig. ) are found to match reasonably to the experimental fit values (Tables and), though the C Q is slightly higher in the simulation.