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.

本数据集为阐述两种二聚三价镝(III)配合物电子结构与磁学性质的研究论文配套的计算数据。其中一种配合物中，调控磁各向异性的苯氧基原子呈近似线性排布；另一种配合物中该类原子则近似正交排布。该结构差异使得二者磁学性质差异显著，本数据集收录的计算结果可揭示该差异。所有计算均基于X射线衍射(XRD)获取的晶体结构，采用CASSCF-SO方法完成。