Dataset

QM-22_H2CO_to_cis_and_trans_HCOH


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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
ColabFit ID :
DS_pci59t5zafkx_0
Files :
colabfitspec.json
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 :
10.60732/c04a4e90 https://commons.datacite.org/doi.org/10.60732/c04a4e90 https://doi.datacite.org/dois/10.60732%2Fc04a4e90 https://doi.org/10.60732/c04a4e90 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/10.60732/c04a4e90.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
34,750
Num. Atoms :
139,000
Downloads :
101
Calculated Property Types :
energy
Elements :
C (25.0%) H (50.0%) O (25.0%)
Methods :
MRCI
Software :
MOLPRO
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 :
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