Scientific Data· 2014Q1
Quantum chemistry structures and properties of 134 kilo molecules
- 2,030citations
- Q1SCImago
- 2014year
Short summary
A dataset of computed quantum chemical properties for 134,000 small organic molecules (CHONF, up to 9 heavy atoms) is now available, including energies, geometries, and electronic properties calculated at B3LYP/6-31G(2df,p) and G4MP2 levels.
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Organic ChemistryChemistry