Under implicit solvation (computed using the thermodynamic cycle), we found that the binding of the imidazolate (here denoted as Im, as well as Im -, when mentioning of the anionic nature of the ligand is relevant; for complexes we also 2) are indicated in parentheses next to each complex (in eV). Note that while the tetrahedral [ZnIm 4 ] 2-complex is stable, the incorporation of ethanol, water or nitrate is only stable up to a net three-fold coordination (see also Table ). Atom color code: Zn (smoke), C (gray), N (blue), O (red), H (white). The labels of the clusters are explained in Table .