The largest average deviation of the the two control variables is quoted). For the MLFF molecular dynamics NMR sampling of MFU-4l was performed without dispersion correction. For KHCO 3 (s) an E cut = 1400 eV and k-point spacing = 0.02 Å-1 (grid = 14 9 4) gave convergence within σ iso = 0.03 ppm, C Q = 0.001 MHz and η Q = 0.00. K 2 CO 3 •1.