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.