Water40 10K
收藏Figshare2019-04-30 更新2026-04-08 收录
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https://figshare.com/articles/Water40_10K/8058497/1
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资源简介：
The Water40 10K Dataset<br>=====================================<br>The dataset contains 10K (H2O)40 water clusters from an MD simulation as detailed in: https://doi.org/10.1063/1.5020710<br>For each of the snapshots, the QM energy is calculated at the PBEh-3c level of theory.<br>The DOI for this dataset is: 10.6084/m9.figshare.8058497<br>Structures are saved in .xyz format in units of Ångstrøm, and energies are saved in the .txt file in units of Hartree. <br>
创建时间：
2019-04-30
