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Name WS22_toluene
Extended ID WS22_toluene_JrZhangDralBarbatti__DS_ztubsom32o4f_0
Description Configurations of toluene 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/c6e1f25a

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 toluene." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (46.67%)
H (53.33%)
Number of Data Objects 100,000
Number of Configurations 100,000
Number of Atoms 1,500,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ztubsom32o4f_0
Files colabfitspec.json

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