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
ColabFit ID :
DS_gn4qyaj4yn1x_0
Files :
colabfitspec.json
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 :
10.60732/4647e973 https://commons.datacite.org/doi.org/10.60732/4647e973 https://doi.datacite.org/dois/10.60732%2F4647e973 https://doi.org/10.60732/4647e973 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/10.60732/4647e973.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
159,474
Num. Atoms :
1,275,792
Downloads :
133
Calculated Property Types :
energy
Elements :
C (25.0%) H (50.0%) O (25.0%)
Methods :
CCSD(T)-F12b
Software :
MOLPRO MOLCAS
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 :
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