Name: QM-22 Ethanol
License: Apache-2.0

Dataset

QM-22_Ethanol

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Species content of dataset

Name :

QM-22_Ethanol

Authors :

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu

Description :

The Ethanol 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.

DOI :

https://doi.org/10.60732/b52743ef https://commons.datacite.org/doi.org/10.60732/b52743ef

Cite As :

Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. "QM-22 Ethanol." ColabFit, 2025. https://doi.org/10.60732/b52743ef.

ColabFit ID :

DS_y315cvty4fgf_0

Extended ID :

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

Date Added :

2025-07-01

License :

Apache-2.0

Downloads :

Num. Configurations :

11,011

Num. Atoms :

99,099

Calculated Property Types :

atomic_forces energy

Elements :

C (22.22%) H (66.67%) O (11.11%)

Methods :

DFT-B3LYP

Software :

Gaussian 16

Publication Link :

https://doi.org/10.1063/5.0080506

Data Source Link :

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

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