Dataset

Hessian_QM9

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Species content of dataset

Name :

Hessian_QM9

Authors :

Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic, Viktor Zólyomi, Edward O. Pyzer-Knapp

Description :

Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at the wB97x/6-31G* level. Molecular Hessians were calculated in vacuum, as well as in water, tetrahydrofuran, and toluene using an implicit solvation model.

DOI :

https://doi.org/10.60732/e8c8e0eb https://commons.datacite.org/doi.org/10.60732/e8c8e0eb

Cite As :

Williams, N. J., Kabalan, L., Stojanovic, L., Zólyomi, V., and Pyzer-Knapp, E. O. "Hessian QM9." ColabFit, 2025. https://doi.org/10.60732/e8c8e0eb.

ColabFit ID :

DS_gk9tv5a9498z_0

Extended ID :

Hessian_QM9__Williams-Kabalan-Stojanovic-Zolyomi-Pyzer-Knapp__DS_gk9tv5a9498z_0

Date Added :

2025-08-05

License :

CC0

Downloads :

Num. Configurations :

166,580

Num. Atoms :

3,063,848

Calculated Property Types :

atomic_forces energy

Elements :

C (34.64%) F (0.06%) H (51.97%) N (5.22%) O (8.12%)

Methods :

DFT-ωB97X

Software :

NWChem

Publication Link :

https://doi.org/10.1038/s41597-024-04361-2

Data Source Link :

https://doi.org/10.6084/m9.figshare.26363959.v4

Spec File :

colabfitspec.json

Configuration Sets by Name :

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