Name: QM-22 Acetaldehyde triplet
License: Apache-2.0

Dataset

QM-22_Acetaldehyde_triplet

Download Original Data Files 5.6 MB

Download Dataset Parquet Files 19.3 MB

Download Dataset XYZ Files 8.7 MB

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Species content of dataset

Name :

QM-22_Acetaldehyde_triplet

Authors :

Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Angelucci, Nadia Balucani, Francesca Leonori, Piergiorgio Casavecchia

Description :

The Acetaldehyde (triplet) 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/d66c9888 https://commons.datacite.org/doi.org/10.60732/d66c9888

Cite As :

Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. "QM-22 Acetaldehyde triplet." ColabFit, 2025. https://doi.org/10.60732/d66c9888.

ColabFit ID :

DS_0baqiwozmy40_0

Extended ID :

QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0

Date Added :

2025-07-02

License :

Apache-2.0

Downloads :

107

Num. Configurations :

51,530

Num. Atoms :

360,710

Calculated Property Types :

energy

Elements :

C (28.57%) H (57.14%) O (14.29%)

Methods :

CCSD(T)

Software :

MOLPRO

Publication Link :

https://doi.org/10.1021/acs.jctc.8b00298

Data Source Link :

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

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