Dataset
QM-22_Hydronium
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | QM-22_Hydronium |
|---|---|
| Extended ID | QM-22_Hydronium__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_0sa5e1klrpzx_0 |
| Description | The Hydronium 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 |
Chen Qu Qi Yu Brian L. Van Hoozen Jr Joel M. Bowman Rodrigo A. Vargas-Hernández |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. "QM-22 Hydronium." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
H (75.0%)
O (25.0%) |
| Number of Configurations | 32,141 |
| Number of Atoms | 128,564 |
| Publication Link | https://doi.org/10.1021/acs.jctc.8b00298 |
| Data Source Link | https://github.com/jmbowma/QM-22 |
| Other Links |
https://doi.org/10.1063/5.0089200 https://doi.org/10.1021/acs.jctc.6b00765 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_0sa5e1klrpzx_0 |
| Downloads | 72 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.