A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

This Zenodo record provides the complete computational data and source code for the manuscript "A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules" . The files are organized to ensure the reproducibility of the six-stage DFT/TD-DFT protocol. The repository includes: Computational Output Files (DATA.zip): Optimized geometries and representative Gaussian/ORCA input and output logs (.com, .inp, .log, .chk) for the case study molecule BN-1, Analysis Scripts: Python scripts (GaussianStepMaker.py) for automated input generation, data parsing, and visualization of frontier orbitals and difference densities .Supplementary Videos (MOV files): Step-by-step tutorials demonstrating file preparation, job submission, and key analysis steps (e.g., conformational sampling, ground-state optimization). This dataset enables users to reproduce all figures and key energetic data presented in the manuscript.