The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. 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 :

Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman

DOI :

10.60732/7cec33e0 https://commons.datacite.org/doi.org/10.60732/7cec33e0 https://doi.datacite.org/dois/10.60732%2F7cec33e0 https://doi.org/10.60732/7cec33e0 Cite as: Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. "QM-22 n-tetradecane test." ColabFit, 2025. https://doi.org/10.60732/7cec33e0.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

89,648

Num. Atoms :

5,375,749

Downloads :

126

Calculated Property Types :

atomic_forces

Elements :

C (32.22%) H (67.78%)

Methods :

DFT-B3LYP

Software :

Gaussian 16

Publication Link :

https://doi.org/10.1021/acs.jctc.4c00932

Data Source Link :

https://github.com/jmbowma/QM-22

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