Data for: Breakdown and salvation of statistical rate theory in biomolecular photoinduced electron transfer

This compressed directory contains results of quantum chemical calculations, excited-state dynamics simulations and molecular orbital analyses discussed in the article "Breakdown and salvation of statistical rate theory in biomolecular photoinduced electron-transfer" by R. Szabla and C. Barboza, 2025 (ChemRxiv doi: 10.26434/chemrxiv-2025-w5rl5-v2). The methodology and software used to generate the data is described therein.