Datasets

Ionization Energies Standards

Experiment Benchmark Standards of Organic Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron-Propagator Methods Versus Experimental Ionization Energies”, J. Chem. Phys., 162, 064102 (2025). https://doi.org/10.1063/5.0250732

Theory Benchmark Standards of Improved GW100 Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron-Propagator Self-Energies Versus Improved GW100 Vertical Ionization Energies”, J. Chem. Theory Comp., 18, 4927–44 (2022). https://doi.org/10.1021/acs.jctc.2c00502

Theory Benchmark Standards of Organic Photovoltaic Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules”, J. Chem. Theory Comp., 20, 290–306 (2024). https://doi.org/10.1021/acs.jctc.3c00954

Theory Benchmark Standards of Small Organic Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “A New Generation of Non-diagonal, Renormalized Self-Energies for Calculation of Electron Removal Energies”, J. Chem. Phys., 159, 124109 (2023). https://doi.org/10.1063/5.0168779

E. Opoku, F. Pawłowski and J. V. Ortiz*, “A New Generation of Diagonal Self-Energies for the Calculation of Electron Removal Energies”, J. Chem. Phys., 155, 204107 (2021). https://doi.org/10.1063/5.0070849

Electron Affinities Standards

Theory Benchmark Standards of Organic Photovoltaic Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules”, J. Chem. Theory Comp., 20, 290–306 (2024). https://doi.org/10.1021/acs.jctc.3c00954

Theory Benchmark Standards of Small Molecules:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities”, J. Phys. Chem. A, 128, 4730–4749 (2024). https://doi.org/10.1021/acs.jpca.4c02050

Vertical Electron Detachment Energies Standards of Molecular Anions

Theory Benchmark Standards:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides”, J. Phys. Chem. A, 127, 1085–101 (2023). https://doi.org/10.1021/acs.jpca.2c08372

E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Vertical Electron Detachment Energies of Molecular Anions: Benchmarks and Applications to Model Green-Fluorescent-Protein Chromophores”, Phys. Chem. Chem. Phys. 26, 9915–9930 (2024). https://doi.org/10.1039/d4cp00441h

Electron Binding Energies Standards of Open-Shell Systems

Experiment and Theory Benchmark Standards:

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals”, J. Phys. Chem. A, 128, 7311–7330 (2024). https://doi.org/10.1021/acs.jpca.4c04318

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