Research data for Super-Reduced Bi23− Radical paper

This is the computational research data for the paper. It contains density-functional theory calculations for the Gd compounds which predict the magnetic coupling within those molecules. The dataset also contains complete active space self-consistent field type calculations for the Y, Tb and Dy molecules, which allow us to explain the experimental UV-visible spectra, and magnetic data.

本数据集为对应学术论文的计算研究数据，包含针对钆（Gd）化合物的密度泛函理论（density-functional theory）计算，用以预测此类分子内部的磁耦合作用。此外，数据集还涵盖针对钇（Y）、铽（Tb）与镝（Dy）分子的完全活性空间自洽场（complete active space self-consistent field）类型计算，可用于阐释实验测得的紫外-可见光谱及磁学数据。