Name: Vector-QM24 DFT uniques
License: CC-BY-4.0

Dataset

Vector-QM24_DFT_uniques

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Species content of dataset

Name :

Vector-QM24_DFT_uniques

Authors :

Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld

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.

DOI :

https://doi.org/None https://commons.datacite.org/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.

ColabFit ID :

DS_omu9mmep33g6_0

Extended ID :

Vector-QM24_DFT_uniques__Khan-Benali-Kim-Rudorff-Lilienfeld__DS_omu9mmep33g6_0

Date Added :

2025-11-03

License :

CC-BY-4.0

Downloads :

Num. Configurations :

258,242

Num. Atoms :

2,430,476

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

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