Dataset

QM-22_Malonaldehyde


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Name :
QM-22_Malonaldehyde
Extended ID :
QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0
ColabFit ID :
DS_5yp2nd8n5nau_0
Files :
colabfitspec.json
Description :
The Malonaldehyde set of the QM-22 datasets, 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 :
Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, Stuart Carter, David P. Tew
DOI :
10.60732/e77ca63e https://commons.datacite.org/doi.org/10.60732/e77ca63e https://doi.datacite.org/dois/10.60732%2Fe77ca63e https://doi.org/10.60732/e77ca63e Cite as: Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. "QM-22 Malonaldehyde." ColabFit, 2025. https://doi.org/10.60732/e77ca63e.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
11,145
Num. Atoms :
100,305
Downloads :
99
Calculated Property Types :
energy
Elements :
C (33.33%) H (44.44%) O (22.22%)
Methods :
CCSD(T)
Software :
MOLPRO
Publication Link :
https://doi.org/10.1063/1.2937732
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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