<p dir="ltr">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.</p><p dir="ltr">This dataset contains:</p><ul><li>the optimised gas-phase geometries of three proposed bridged dysprosocenium molecules, along with the already known "non-bridged" parent molecule</li><li>optimised geometries of these molecules embedded in a frozen periodic matrix of dichloromethane and the associated vibrational modes</li><li>equilibrium electronic structure results</li><li>spin-phonon coupling calculations</li><li>magnetic relaxation data</li></ul><p></p>
