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.
Abedi et al. (Thu,) studied this question.