To study the relative stabilities of the different Aβ-Zn(II) clusters in various coordinations, we performed quantum mechanical calculations using the Gaussian 16 program . All calculations were made at the Density Functional Theory (DFT) level, using a variety of different functionals: B3LYP , CAM-B3LYP , M062X , PBE0 and ωB97XD . We used Pople's 6-31++G(d,p) basis set and dispersion interactions were considered with the empirical D3 version of Grimme's dispersion with Becke-Johnson damping when needed . All geometry optimizations were carried in the gas phase as well as the solvent phase, using the Polarizable Continuum Model approach to take solvation effects into account .