Published September 26, 2022
| Version v1
Dataset
Open
Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
Authors/Creators
- 1. TU Braunschweig
Description
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
Files
dataset-zenodo.zip
Files
(1.4 MB)
| Name | Size | Download all |
|---|---|---|
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md5:0e17305e0c6931251dd7c03d227a73ba
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1.4 MB | Preview Download |