Dataset
QM-22_Acetaldehyde_singlet
Species content of dataset
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| Name | QM-22_Acetaldehyde_singlet |
|---|---|
| Extended ID | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
| Description | The Acetaldehyde (singlet) 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 |
Yong-Chang Han Benjamin C. Shepler Joel M. Bowman |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Han, Y., Shepler, B. C., and Bowman, J. M. "QM-22 Acetaldehyde singlet." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
C (28.57%)
H (57.14%) O (14.29%) |
| Number of Configurations | 202,518 |
| Number of Atoms | 1,417,626 |
| Publication Link | https://doi.org/10.1021/jz200719x |
| 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_82ubxqu96yz7_0 |
| Downloads | 83 |
| Files | colabfitspec.json |
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