Drug20 dataset
收藏Figshare2024-10-23 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/Drug20_dataset/27136077/3
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资源简介：
The geometries of Drug20 dataset are saved in .xyz format. The geometries were optimised via PBE0-D3BJ/def2-TZVPP with CPCM implicit solvent model.The reference energies derived at DLPNO-CCSD(T)/CBS(2,3) level of theory (in kcal/mol) are saved in .xlsx format.
提供机构：
Kong, Linghan; Bryce, Richard
创建时间：
2024-10-23
