Quantum chemistry structures and properties of 134 kilo molecules
University of Basel · Max Planck Society · +2 more institutions
Abstract
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.…
Citation impact
- FWCI
- 9.27
- Percentile
- 100%
- References
- 32
Authors
4Topics & keywords
- Chemical space
- Molecule
- Quantum chemistry
- Chemistry
- Dipole
- Quantum
- Computational chemistry
- Physics
Funding
- NSNational Science FoundationAward: DE-AC02-06CH11357
- UDU.S. Department of EnergyAwards: AC02-06CH11357, contract DE-AC02-06CH11357, DE-AC02, 06CH11357, DE-AC02-06CH11357, DE-AC02-
- UBUniversität Basel
- SNSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungAward: 138932
- OOOffice of ScienceAwards: DE-AC02-06CH11357, DE-AC02, 06CH11357, AC02-06CH11357
- ANArgonne National LaboratoryAwards: DE-AC02, 06CH11357, AC02-06CH11357, under contract DE-AC02-06CH11357