Dataset

QM-22_Acetaldehyde_triplet


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Name :
QM-22_Acetaldehyde_triplet
Extended ID :
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
ColabFit ID :
DS_0baqiwozmy40_0
Files :
colabfitspec.json
Description :
The Acetaldehyde (triplet) 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 :
Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Angelucci, Nadia Balucani, Francesca Leonori, Piergiorgio Casavecchia
DOI :
10.60732/d66c9888 https://commons.datacite.org/doi.org/10.60732/d66c9888 https://doi.datacite.org/dois/10.60732%2Fd66c9888 https://doi.org/10.60732/d66c9888 Cite as: Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. "QM-22 Acetaldehyde triplet." ColabFit, 2025. https://doi.org/10.60732/d66c9888.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
51,530
Num. Atoms :
360,710
Downloads :
106
Calculated Property Types :
energy
Elements :
C (28.57%) H (57.14%) O (14.29%)
Methods :
CCSD(T)
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/10.1021/acs.jctc.6b00765
Configuration Sets by Name :
Configuration Sets by ID :
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