Dataset

WS22_nitrophenol

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Name :

WS22_nitrophenol

Extended ID :

WS22_nitrophenol__Jr-Zhang-Dral-Barbatti__DS_s3qsg4c3hyk6_0

ColabFit ID :

DS_s3qsg4c3hyk6_0

Files :

colabfitspec.json

Description :

Configurations of nitrophenol 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/d91bf8fd https://commons.datacite.org/doi.org/10.60732/d91bf8fd https://doi.datacite.org/dois/10.60732%2Fd91bf8fd https://doi.org/10.60732/d91bf8fd Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 nitrophenol." ColabFit, 2023. https://doi.org/10.60732/d91bf8fd.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

119,995

Num. Atoms :

1,799,925

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (40.0%) H (33.33%) N (6.67%) O (20.0%)

Methods :

DFT-PBE0

Software :

Gaussian 09

Publication Link :

https://doi.org/10.1038/s41597-023-01998-3

Data Source Link :

https://doi.org/10.5281/zenodo.7032333

Configuration Sets by Name :

Configuration Sets by ID :

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