A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods

Per- and polyfluoroalkyl substances (PFAS) remain challenging for quantum mechanical (QM) modeling due to their atypical electronic structures, large number of compounds, and limited experimental data for validation. To address this, we constructed a comprehensive benchmarking database that evaluates the performance of a broad range of QM methods. The database benchmarks thermal properties (BDEs) and electronic properties (dipole moments, electron affinities, ionization potentials), validated against experimental data where available and against high-level theoretical references. All data are released through the open and extensible PFAS_Database on GitHub, which is designed to grow over time, both in number of PFAS and inclusion of newly identified top-performing methods, providing a foundation for more reliable modeling and remediation strategies.