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

Dataset Description This dataset contains computational data, scripts, and instructional materials for the computational modelling of photoinduced electron transfer (PET) mechanisms in fluorescent molecules. The collection is intended to support transparency, reproducibility, and practical adoption of the computational workflow described in the corresponding manuscript. Contents of the Dataset 1. Computational Results The dataset includes representative quantum chemical calculations performed during the development and validation of the protocol. These files comprise input files and output files to reproduce key results, including locally excited (LE) and charge-transfer (CT) state calculations, energy corrections, and related analyses. 2. Scripts and Input Generators A set of scripts is provided to help users generate computational input files and analyze output files. These scripts automate routine steps such as preparing job inputs, extracting key quantities from quantum chemical outputs, and organizing results for further interpretation. The scripts are intended primarily for routine data handling; critical steps such as state assignment and mechanistic interpretation still require expert inspection, as discussed in the manuscript. 3. Instructional Video Tutorials The dataset also includes a series of video tutorials that demonstrate key steps in the workflow, including preparing input files, executing calculations, and analyzing results. These tutorials are designed to assist beginners and experimental researchers who may be less familiar with quantum chemical software. High-quality versions of the videos are provided for download to ensure clarity of graphical interfaces and command-line operations. Purpose and Use The materials are provided to enable users to reproduce the computational procedures, adapt the workflow to related molecular systems, and learn practical aspects of PET modeling. The dataset is intended for academic and research use, and users are encouraged to cite the associated publication when using these materials.