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Vector-QM24_DFT_uniques


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Name :
Vector-QM24_DFT_uniques
Extended ID :
Vector-QM24_DFT_uniques__Khan-Benali-Kim-Rudorff-Lilienfeld__DS_omu9mmep33g6_0
ColabFit ID :
DS_omu9mmep33g6_0
Files :
colabfitspec.json
Description :
Structures from Vector-QM24 (VQM24) that represent constitutional isomers, or the most stable conformers, with properties calculated using DFT. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld
DOI :
None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. "Vector-QM24 DFT uniques." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
258,242
Num. Atoms :
2,430,476
Downloads :
12
Calculated Property Types :
atomization_energy energy
Elements :
Br (1.37%) C (11.05%) Cl (1.4%) F (1.38%) H (47.4%) N (4.5%) O (4.51%) P (8.23%) S (10.99%) Si (9.17%)
Methods :
DFT-ωB97X+D3
Software :
Psi4
Publication Link :
https://doi.org/10.1038/s41597-025-05428-4
Data Source Link :
https://doi.org/10.5281/zenodo.15442257
Other Links :
https://github.com/dkhan42/VQM24
Configuration Sets by Name :
Configuration Sets by ID :
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