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