Dataset for: Electron transfer occurs with multiple rates in strongly coupled systems: An atomistic simulation of the Creutz–Taube ion in solution

Dataset containing raw data, input/output files, and supporting movies. This includes: Setup of initial conditions for QM/MM simulations (incl. topology and restart files) Extracted raw electronic structure data from QM/MM simulations, in NetCDF format. Extracted raw data describing electrostatic properties of solvent on the CTI, in NetCDF format. Results from multi-component fit for obtaining ET dimension. Inspect the README file for detailed description.