Garden's Almanac of Matter Models

molecules

Quantum Machines 9

Ramakrishnan, Dral, Rupp, von Lilienfeld · 2014

Constitution

Full nameQuantum Machines 9
CuratorRamakrishnan, Dral, Rupp, von Lilienfeld
Size~134,000 small organic molecules; one equilibrium geometry each
DFT levelB3LYP/6-31G(2df,p)
Released2014
LicenseCC0 1.0
DOIhttps://doi.org/10.1038/sdata.2014.22
Primary paperRamakrishnan et al., Quantum chemistry structures and properties of 134 kilo molecules, Sci. Data 1:140022 (2014).