Dataset
QM-22_H2CO_to_cis_and_trans_HCOH
Species content of dataset
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| Name | QM-22_H2CO_to_cis_and_trans_HCOH |
|---|---|
| Extended ID | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
| Description | The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) 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 H2CO to cis and trans HCOH." 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 | 34,750 |
| Number of Atoms | 139,000 |
| 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/10.1098/rsta.2016.0194 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_pci59t5zafkx_0 |
| Downloads | 70 |
| Files | colabfitspec.json |
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