Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
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下载链接：
https://zenodo.org/record/7113145
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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：
2022-09-28
