Quantum chemistry structures and properties of 134 kilo molecules
Open accessAbstract
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical universe of 166 billion organic molecules. We report geometries minimal in energy, corresponding harmonic frequencies, dipole moments, polarizabilities, along with energies, enthalpies, and free energies of atomization. All properties were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry. Furthermore, for the predominant stoichiometry, C7H10O2, there are 6,095 constitutional isomers among the 134k molecules. We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them. As such, this data set provides quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships.
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The availability of larger data sets and easy-to-use tools has particularly transformed the landscape of uncovering new materials.
“the availability of larger data sets (9) and easy-to-use tools (10,11) has particularly transformed this landscape.”
From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [9]
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- Authors
- Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A.
- Affiliations
- University of Basel (CH)
- Friedrich-Alexander-Universität Erlangen-Nürnberg (DE)
- Venue
- Scientific Data
- Published
- 2014-08-05
- Volume
- 1
- Issue
- 1
- Pages
- 140022-140022
- ISSN
- 2052-4463 (ISSN-L)
- PMC
- PMC4322582
- OpenAlex
- W2080635178
- Cited by
- 1,966
- References
- 32
- Citations by year
- 2026: 238 · 2025: 363 · 2024: 270 · 2023: 247 · 2022: 202 · 2021: 231 · 2020: 182 · 2019: 115 · 2018: 63 · 2017: 23 · 2016: 10 · 2015: 17 · 2014: 5
- Type
- data paper
- Language
- en
- Open access
- gold
- doi.org
- Licence
- Locations
- Scientific Data (publishedVersion, cc-by-nc-sa)
- Europe PMC (PubMed Central) (publishedVersion, cc-by-nc-sa)
- PubMed Central (publishedVersion, cc-by-nc-sa)
- PubMed (publishedVersion)
- edoc (University of Basel) (acceptedVersion)
- KOPS (University of Konstanz) (submittedVersion, cc-by-nc-sa)
- MPG.PuRe (Max Planck Society) (submittedVersion)
- Funders
- National Science Foundation (DE-AC02–06CH11357)
- U.S. Department of Energy (DE‐ AC02‐06CH11357, AC02‐06CH11357, contract DE-AC02-06CH11357, 06CH11357, DE-AC02-)
- Universität Basel
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (138932)
- Office of Science (AC02‐06CH11357, DE-AC02, 06CH11357, DE-AC02-06CH11357)
- Argonne National Laboratory (DE- AC02-06-CH11357, DE-AC02, AC02–06CH11357, 06CH11357, under contract DE-AC02-06CH11357)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- small organic molecules, molecular geometry, harmonics, dipole moment, polarizability, atomization energies, enthalpy, free energy, structural isomers, structure-property relationships, benchmarking
- MeSH terms
- Models, Chemical, Models, Molecular, Organic Chemicals, Thermodynamics, Molecular Structure, Databases, Factual, Small Molecule Libraries
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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