Dataset

QM-22_Tropolone


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Name :
QM-22_Tropolone
Extended ID :
QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0
ColabFit ID :
DS_59dh6cfjgbql_0
Files :
colabfitspec.json
Description :
The Tropolone set of the QM-22 datasets. 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 :
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
DOI :
10.60732/b76ce2d6 https://commons.datacite.org/doi.org/10.60732/b76ce2d6 https://doi.datacite.org/dois/10.60732%2Fb76ce2d6 https://doi.org/10.60732/b76ce2d6 Cite as: Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. "QM-22 Tropolone." ColabFit, 2025. https://doi.org/10.60732/b76ce2d6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,768
Num. Atoms :
101,520
Downloads :
89
Calculated Property Types :
atomic_forces energy
Elements :
C (46.67%) H (40.0%) O (13.33%)
Methods :
DFT-B3LYP
Software :
Gaussian 16
Publication Link :
https://doi.org/10.1063/5.0011973
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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