ISO-17 (QCArchive View Formatted)
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资源简介：
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics trajectories of 129 isomers of C<sub>7</sub>H<sub>10</sub>O<sub>2</sub>, 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/.
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Zenodo创建时间：
2019-11-11
