Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
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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
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Zenodo创建时间：
2022-09-28
