The QUEST database
Reference energies for molecular excitations and ionizations. Browse theoretical best estimates, compare electronic-structure methods, and export the data behind your benchmark.
Explore the benchmarks
Choose a collection, then select a row to see the original values and provenance.
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Benchmark methods
Compare selected methods on their shared states. Errors are calculated minus reference, in eV.
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| Method | Coverage | Matched | Bias (eV) | MAE (eV) | RMSE (eV) | Median |error| (eV) |
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Molecular geometries
Browse canonical XYZ structures shared across the QUESTDB collections. Ground states, excited states, and other documented variants have separate entries.
Download the source data
Use the original JSON, spreadsheets, and geometries for reproducible benchmarks. The snapshot link above identifies the exact revision used by the explorer.
Cite QUESTDB
P.-F. Loos, M. Boggio-Pasqua, A. Blondel, F. Lipparini, and D. Jacquemin, The QUEST Database of Highly Accurate Excitation Energies, J. Chem. Theory Comput. 21, 8010 (2025).
References
Database overviews
- The QUEST database of highly-accurate excitation energies
P.-F. Loos, M. Boggio-Pasqua, A. Blondel, F. Lipparini, and D. Jacquemin, J. Chem. Theory Comput. 21, 8010 (2025).
- QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
M. Véril, A. Scemama, M. Caffarel, F. Lipparini, M. Boggio-Pasqua, D. Jacquemin, and P.-F. Loos, WIREs Comput. Mol. Sci. 11, e1517 (2021).
- The quest for highly accurate excitation energies: a computational perspective
P.-F. Loos, A. Scemama, and D. Jacquemin, J. Phys. Chem. Lett. 11, 2374 (2020).
Excitation energies and benchmarks
- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
P.-F. Loos, A. Scemama, A. Blondel, Y. Garniron, M. Caffarel, and D. Jacquemin, J. Chem. Theory Comput. 14, 4360–4379 (2018).
- Reference Energies for Double Excitations
P.-F. Loos, M. Boggio-Pasqua, A. Scemama, M. Caffarel, and D. Jacquemin, J. Chem. Theory Comput. 15, 1939–1956 (2019).
- A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
P.-F. Loos, F. Lipparini, M. Boggio-Pasqua, A. Scemama, and D. Jacquemin, J. Chem. Theory Comput. 16, 1711–1741 (2020).
- Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?
P.-F. Loos and D. Jacquemin, J. Phys. Chem. Lett. 11, 974–980 (2020).
- Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
P.-F. Loos, A. Scemama, M. Boggio-Pasqua, and D. Jacquemin, J. Chem. Theory Comput. 16, 3720–3736 (2020).
- Reference Energies for Intramolecular Charge-Transfer Excitations
P.-F. Loos, M. Comin, X. Blase, and D. Jacquemin, J. Chem. Theory Comput. 17, 3666–3686 (2021).
- A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems
P.-F. Loos and D. Jacquemin, J. Phys. Chem. A 125, 10174–10188 (2021).
- How Accurate Are EOM-CC4 Vertical Excitation Energies?
P.-F. Loos, D. A. Matthews, F. Lipparini, and D. Jacquemin, J. Chem. Phys. 154, 221103 (2021).
- A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
P.-F. Loos, F. Lipparini, D. A. Matthews, A. Blondel, and D. Jacquemin, J. Chem. Theory Comput. 18, 4418–4427 (2022).
- Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies
R. Sarkar, P.-F. Loos, M. Boggio-Pasqua, and D. Jacquemin, J. Chem. Theory Comput. 18, 2418–2436 (2022).
- Benchmarking CASPT3 Vertical Excitation Energies
M. Boggio-Pasqua, D. Jacquemin, and P.-F. Loos, J. Chem. Phys. 157, 014103 (2022).
- Heptazine, Cyclazine, and Related Compounds: Chemically Accurate Estimates of the Inverted Singlet–Triplet Gap
P.-F. Loos, F. Lipparini, and D. Jacquemin, J. Phys. Chem. Lett. 14, 11069–11075 (2023). Published correction.
- Reference Vertical Excitation Energies for Transition Metal Compounds
D. Jacquemin, F. Kossoski, F. Gam, M. Boggio-Pasqua, and P.-F. Loos, J. Chem. Theory Comput. 19, 8782–8800 (2023).
- A Mountaineering Strategy to Excited States: Accurate Vertical Transition Energies and Benchmarks for Substituted Benzenes
P.-F. Loos and D. Jacquemin, J. Comput. Chem. 45, 1791–1805 (2024).
- Reference Energies for Double Excitations: Improvement and Extension
F. Kossoski, M. Boggio-Pasqua, P.-F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 20, 5655–5678 (2024).
- Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods
I. Knysh, F. Lipparini, A. Blondel, I. Duchemin, X. Blase, P.-F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 20, 8152–8174 (2024).
Spectroscopic properties
- A Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules
A. Chrayteh, A. Blondel, P.-F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 17, 416–438 (2021).
- Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
R. Sarkar, M. Boggio-Pasqua, P.-F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 17, 1117–1132 (2021).
- Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks
C. Naim, R. Zaleśny, and D. Jacquemin, J. Chem. Theory Comput. 20, 9093–9106 (2024). Published correction.
- Excited-State Absorption: Reference Oscillator Strengths, Wave Function, and TDDFT Benchmarks
J. Širůček, B. Le Guennic, Y. Damour, P.-F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 21, 4688–4703 (2025).
Ionization benchmarks
- Reference energies for valence ionizations and satellite transitions
A. Marie and P.-F. Loos, J. Chem. Theory Comput. 20, 4751 (2024).
- Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation
A. Marie, P. Romaniello, X. Blase, and P.-F. Loos, J. Chem. Phys. 162, 134105 (2025).
- Reference energies for non-relativistic core ionization potentials
A. Marie, L. Burth, and P.-F. Loos, J. Chem. Theory Comput. 22, 6609 (2026).
Contributors
Main contributors
- Denis JacqueminNantes
- Pierre-François LoosToulouse
Other contributors
- Xavier BlaseInstitut Néel, Grenoble
- Aymeric BlondelNantes
- Martial Boggio-PasquaToulouse
- Loris BurthToulouse
- Yann DamourToulouse
- Ivan DucheminCEA, Grenoble
- Iryna KnyshNantes
- Fábris KossoskiToulouse
- Filippo LippariniPisa
- Antoine MarieToulouse
- Devin MatthewsSMU
- Rudraditya SarkarNantes
- Anthony ScemamaToulouse
- Mickael VérilToulouse
Funding and computing resources
Funding and institutional support
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European Research Council (ERC)
The PTEROSOR project received ERC funding under the European Union’s Horizon 2020 programme.
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Agence nationale de la recherche (ANR)
QUESTDB received partial funding through grant ANR-25-CE29-4996.
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Institut universitaire de France (IUF)
Institutional support for QUESTDB.