Lithium isotope effects and magnetic interactions in flavin-ascorbyl radical pairs in the brain

This dataset is organised into several folders. Bond Calculations and HF Calculations contain quantum-chemical calculations related to geometry optimization and hyperfine interactions. Orca HPC Simulations includes input and output files from ORCA calculations run on high-performance computing resources (Archer2). Python Codes contains the scripts used for data analysis and spin-dynamics simulations. Structures provides the optimised molecular geometries used throughout the study. Together, these files support the results presented in the associated manuscript.