Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"

<p>This data set accompanies the publication &quot;Accurate quantum-chemical fragmentation calculations for ion&ndash;water clusters with the density-based many-body expansion&quot;</p> <p>It contains:</p> <p>- xyz files of all considered molecular structures.</p> <p>- PyADF input scripts for running the eb-MBE and db-MBE calculations.</p> <p>- raw results data from the eb-MBE and db-MBE calculations</p> <p>- Jupyter notebooks for generating the plots and tables</p>