Research data for: "Electron and Nuclear Spin Dynamics of a Lanthanide Complex in Solution"

This dataset contains raw data for the DFT-calculated molecular dynamics trajectory of a lanthanide PARASHIFT agent in water. It also contains the CASSCF-SO-calculated electronic structure of the molecule, i.e. the full spin-orbit plus crystal field Hamiltonian, at every time step of the trajectory. These data allow us to calculate the electron spin dynamics over the trajectory and hence determine the nuclear spin relaxation rates without assumptions on the nature of the electron spin dynamics.