Data for: "Linking Chemical Structure and Coherence Times of Molecular Spin Qubits"

This Dataset contains simulation data used for the publication: "Linking Chemical Structure and Coherence Times of Molecular Spin Qubits" (see also: https://doi.org/10.26434/chemrxiv-2025-lhdf5 and https://pubs.acs.org/doi/10.1021/jacsau.6c00489 ) The following data sets are provided: PSS_Code.zip: Julia scripts that were used to create the data for the parameter space screening. PSS_Results.zip: Raw data of the parameter space screening, along with figures Crystals_Inputs.zip: Sample inputs and Coordinates (PDB format) used for simulations Crystals_Analysis_Pair_Contributions.zip: Raw data of the pair contribution analysis in atomistic calculations Crystals_Simulate_Tm.zip: Raw data for the simulations of memory times (with averaging over magnetic field orientation). Crystals_Simulate_Tm_additional.zip: Raw data (and coordinate files, CIF format) of one additonal simulation. (Only the last file was added with regard to the previous version.)