Quantum Chemical Descriptor Database

This repository contains the dataset accompanying our publication, featuring highly accurate quantum chemical descriptors and 3D molecular geometries for an initial library of 3,347 diverse chemical compounds. Through a rigorous multi-level quality control and frequency analysis, exactly 2,770 compounds successfully completed the full thermodynamic cycle to yield a standard oxidation potential ($E_{ox}$) and various quantum mechanical properties. [Version 2 Update] The README.md file has been updated to accurately reflect the internal directory structure (e.g., adding the data/ prefix to the corresponding file paths) to improve data accessibility and clarity for users. The raw data and computational results remain completely unchanged. [Version 3 Update] Fixed a category classification label for a specific compound in the dataset. Additionally, the dataset title and description have been updated to better reflect the broad chemical diversity of the database, shifting the focus away from its original specific application. [Version 4 Update] The dataset archive file has been renamed to match the updated title. The underlying computational data and files remain completely identical to Version 3.