ANI-1x (QCArchive View Formatted)
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下载链接：
https://zenodo.org/record/4081693
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资源简介：
Data curated by the QCArchive team, originally sourced A. Roitberg
The ANI-1x data set is comprised of 5 million density functional theory calculations of quantum mechanical properties such as energies, atomic forces, multipole moments, atomic charges on molecules constructed from C, H, N, and O atoms.
创建时间：
2020-10-14
