Multiligand zinc(II) hydroxide complexes: Zn(OH)2X2Y and Zn(OH)2X1,2Y2; XÂ =Â H2O, CH3OH and YÂ =Â NH3, C5H5N

► Consistent with the valence buffer effect, no 5-coordinate zinc complexes are observed. ► Due to the anionic nature of the hydroxide ligands, atypical 3-coordinate zinc complexes are observed. ► B3LYP/6-311+G(d,p) and M05-2X/B2 structures yield nearly identical binding affinities. ► The LanL2DZ basis set overemphasizes conventional and unconventional hydrogen bonding.