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Keyword: small organic molecules ×Clear all

3 claims from 1 paper

1. Physics and Astronomy › Advanced Chemical Physics Studies

   Quantum chemistry structures and properties of 134 kilo molecules

   Ramakrishnan, Dral, Rupp and von Lilienfeld · Scientific Data · 2014

   The paper presents a database of quantum-chemistry-computed structures and properties for 133,885 small organic molecules, drawn from the GDB-17 chemical universe, for benchmarking and method development.

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   1. UncheckedThe authors report computed geometric, energetic, electronic and thermodynamic properties for about 134,000 stable small organic molecules containing C, H, O, N and F.“We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF.”
   2. UncheckedAmong the 134k small organic molecules in the dataset, 6,095 are constitutional isomers sharing the most common formula, C7H10O2.“Furthermore, for the predominant stoichiometry, C7H10O2, there are 6,095 constitutional isomers among the 134k molecules.”
   3. Unchecked“We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them.”