Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei

► Coupled cluster study of NMR shielding constants of alkali metal ions in water complexes is presented. ► The CC results are used for accuracy assessment of DFT functionals. ► Relativistically corrected NMR shielding constants confirm absolute shielding scales for alkali metals. ► New nuclear magnetic dipole moments of alkali metals decrease discrepancy between NMR and atomic beam measured moments.