Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
收藏Mendeley Data2024-05-10 更新2024-06-30 收录
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https://zenodo.org/records/7113146
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资源简介：
This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion" It contains: - xyz files of all considered molecular structures. - PyADF input scripts for running the eb-MBE and db-MBE calculations. - raw results data from the eb-MBE and db-MBE calculations - Jupyter notebooks for generating the plots and tables
创建时间：
2023-06-28
