Dataset

QM-22_Acetaldehyde_singlet


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Name :
QM-22_Acetaldehyde_singlet
Extended ID :
QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0
ColabFit ID :
DS_82ubxqu96yz7_0
Files :
colabfitspec.json
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 :
10.60732/27f8a97a https://commons.datacite.org/doi.org/10.60732/27f8a97a https://doi.datacite.org/dois/10.60732%2F27f8a97a https://doi.org/10.60732/27f8a97a Cite as: Han, Y., Shepler, B. C., and Bowman, J. M. "QM-22 Acetaldehyde singlet." ColabFit, 2025. https://doi.org/10.60732/27f8a97a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
202,518
Num. Atoms :
1,417,626
Downloads :
140
Calculated Property Types :
energy
Elements :
C (28.57%) H (57.14%) O (14.29%)
Methods :
CCSD(T) MRCI
Software :
MOLPRO
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 :
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