ISO-17 (QCArchive View Formatted)
The MolSSI QCArchive Team · Zenodo (CERN European Organization for Nuclear Research) · 2019
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics trajectories of 129 isomers of C7H10O2, each containing 5,000 snapshots at a resolution of 1 fs. All molecules are neutral singlets. Calculations are performed at the PBE-TS level of theory. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.