Dataset
QM-22_n-syn-CH3CHOO
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| Name | QM-22_n-syn-CH3CHOO |
|---|---|
| Extended ID | QM-22_n-syn-CH3CHOO__Kidwell-Li-Wang-Bowman-Lester__DS_gn4qyaj4yn1x_0 |
| Description | The n-syn-CH3CHOO set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. |
| Authors |
Nathanael M. Kidwell Hongwei Li Xiaohong Wang Joel M. Bowman Marsha I. Lester |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I. "QM-22 n-syn-CH3CHOO." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
C (25.0%)
H (50.0%) O (25.0%) |
| Number of Configurations | 159,474 |
| Number of Atoms | 1,275,792 |
| Publication Link | https://doi.org/10.1038/nchem.2488 |
| Data Source Link | https://github.com/jmbowma/QM-22 |
| Other Links |
https://doi.org/10.1063/5.0089200 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_gn4qyaj4yn1x_0 |
| Downloads | 80 |
| Files | colabfitspec.json |
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