Research data for "A Relativistic Quantum Chemical Investigation of Actinide Covalency Measured by EPR Spectroscopy"

The dataset includes: optimised and XRD geometries for [ThCptt3] and [UCptt3], CAS/RASSCF input/output files for [ThCptt3] and [UCptt3], DFT input/output files for [ThCptt3], example Hyperion scripts, EasySpin scripts.

These data are computational results used to analyse hyperfine coupling in [ThCptt3] and [UCptt3] compounds. We have compared different methods to calculate the hyperfine coupling, and then benchmarked them by simulation of experimental HYSCORE (pulsed EPR) spectra. This enables us to test simple models that have previously been proposed to infer covalent bonding effects between metal and ligands.