Name: QM-22 Malonaldehyde
License: Apache-2.0

Dataset

QM-22_Malonaldehyde

Download Original Data Files 2.1 MB

Download Dataset Parquet Files 5.2 MB

Download Dataset XYZ Files 2.3 MB

Find on Hugging Face 🤗

View the QM-22 family of datasets

Species content of dataset

Name :

QM-22_Malonaldehyde

Authors :

Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, Stuart Carter, David P. Tew

Description :

The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. 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/e77ca63e https://commons.datacite.org/doi.org/10.60732/e77ca63e

Cite As :

Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. "QM-22 Malonaldehyde." ColabFit, 2025. https://doi.org/10.60732/e77ca63e.

ColabFit ID :

DS_5yp2nd8n5nau_0

Extended ID :

QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0

Date Added :

2025-07-01

License :

Apache-2.0

Downloads :

100

Num. Configurations :

11,145

Num. Atoms :

100,305

Calculated Property Types :

energy

Elements :

C (33.33%) H (44.44%) O (22.22%)

Methods :

CCSD(T)

Software :

MOLPRO

Publication Link :

https://doi.org/10.1063/1.2937732

Data Source Link :

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

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.