Dataset

WS22_thymine


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Name WS22_thymine
Extended ID WS22_thymine__Jr-Zhang-Dral-Barbatti__DS_ngd7bajt6nvx_0
Description Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Authors Max Pinheiro Jr
Shuang Zhang
Pavlo O. Dral
Mario Barbatti
DOI 10.60732/538deb26
https://commons.datacite.org/doi.org/10.60732/538deb26
https://doi.datacite.org/dois/10.60732%2F538deb26
https://doi.org/10.60732/538deb26

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 thymine." ColabFit, 2023. https://doi.org/10.60732/538deb26.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (33.33%)
H (40.0%)
N (13.33%)
O (13.33%)
Number of Configurations 120,000
Number of Atoms 1,800,000
Links https://doi.org/10.5281/zenodo.7032333
https://doi.org/10.1038/s41597-023-01998-3
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_ngd7bajt6nvx_0
Files colabfitspec.json

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