Dataset

WS22_o-hbdi



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Name WS22_o-hbdi
Extended ID WS22_o-hbdi_JrZhangDralBarbatti__DS_ukw33o4tvaiy_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
Elements C (45.45%)
H (36.36%)
N (9.09%)
O (9.09%)
Number of Data Objects 120,000
Number of Configurations 120,000
Number of Atoms 2,640,000
Links https://doi.org/10.1038/s41597-023-01998-3
https://doi.org/10.5281/zenodo.7032333
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ukw33o4tvaiy_0
Files colabfitspec.json

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