ANI-1ccx (QCArchive View Formatted)
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下载链接：
https://zenodo.org/record/4081691
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资源简介：
Data curated by the QCArchive team, originally sourced A. Roitberg
The ANI-1ccx data set is comprised of 489571 subsampled structures chosen based on active learning sampling methods. Properties involve coupled cluster total energies and correlation energies on molecules constructed from C, H, N, and O atoms.
创建时间：
2020-10-14
