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Data: Accurate density functional theory forces for charged noncovalent complexes
Data corresponding to the work: "Accurate density functional theory forces for charged noncovalent complexes". The zip file contains: The data of the Ion dimers, ethanol and Glycine - water complexes used in this work. The data contains molecular geometries
File Size3.4 MB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views71
Total Downloads11
Data corresponding to the work: “Accurate density functional theory forces for charged noncovalent complexes”.
The zip file contains:
- The data of the Ion dimers, ethanol and Glycine – water complexes used in this work.
- The data contains molecular geometries in XYZ format, force components computed with different DFT methods and CCSD(T), as well as interaction and relative energies.
- See README.txt for more information
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Files are hosted on the source repository. Click download to access the full dataset.
Fontenelle, Vinicius (2026). Data: Accurate density functional theory forces for charged noncovalent complexes. https://doi.org/10.5281/zenodo.19910034