Research data for Bridging Dysprosocenium paper

This work focusses on hypothetical molecules for which we have calculated phonon modes in the condensed phase and subsequently the spin-phonon coupling and magnetic relaxation data. They allow us to show the effect that bridging cyclopentadienyl rings in dysprosocenium cations has on the phonon structure and magnetisation dynamics.This dataset contains:the optimised gas-phase geometries of three proposed bridged dysprosocenium molecules, along with the already known "non-bridged" parent molecule ; optimised geometries of these molecules embedded in a frozen periodic matrix of dichloromethane and the associated vibrational modes ; equilibrium electronic structure results ; spin-phonon coupling calculations ; magnetic relaxation data