Research data for "Determinative Effect of Axial Linearity on Single-Molecule Magnet Performance in Dinuclear Dysprosium Complexes"

This is the computational data for our paper describing the electronic structure and magnetic properties of two Dy(III) dimers. In one compound the magnetic anisotropy-directing phenoxy atoms are approximately linear, while in the other compound they are approximately orthogonal. This leads to vastly different magnetic properties, as exposed by the calculations included in this dataset. These have been performed on the crystal structures from XRD, using CASSCF-SO methods.