OD9 dataset part 12/28
收藏Figshare2020-10-16 更新2026-04-28 收录
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https://figshare.com/articles/dataset/OD9_dataset_part_12_28/13102394
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资源简介：
435 032 nwchem logfiles calculated thanks to the quchempedia BOINC project.DFT calculations (B3LYP / 321G)The first 184 158 molecules corresond to the recalculation of QM9 and PC9. The others are newly generated molecules with the EvoMol software.Beware the concaneted tar file is 141GB of compressed files.
创建时间：
2020-10-16
