Research data for "Valence Delocalization and Slow Magnetic Relaxation in Mixed-valence, Trinuclear Lanthanide Clusters with Ln-Ln bonding"

This dataset contains all the quantum chemistry calculations relating to the paper. These provide information on the electronic structure of the Ln3I2H3Cp3 molecules, including their magnetic anisotropy and magnetic exchange coupling. Included are projected model Hamiltonians that allow building models for the whole molecule which are currently beyond direct quantum chemical methods.

本数据集包含与该论文相关的全部量子化学计算结果，可为Ln₃I₂H₃Cp₃分子的电子结构提供相关信息，包括其磁各向异性与磁交换耦合特性。本数据集还收录了投影模型哈密顿量，可用于构建完整分子的相关模型，而这类模型目前尚无法通过直接量子化学方法计算得到。