ISO-17 (QCArchive View Formatted)
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://zenodo.org/record/3538273
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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 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/.
创建时间：
2020-01-31
