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

Dataset

QM-22_Acetaldehyde_singlet

Download Original Data Files 24.1 MB

Download Dataset Parquet Files 77.0 MB

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Species content of dataset

Name :

QM-22_Acetaldehyde_singlet

Authors :

Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowman

Description :

The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI 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/10.60732/27f8a97a https://commons.datacite.org/doi.org/10.60732/27f8a97a

Cite As :

Han, Y., Shepler, B. C., and Bowman, J. M. "QM-22 Acetaldehyde singlet." ColabFit, 2025. https://doi.org/10.60732/27f8a97a.

ColabFit ID :

DS_82ubxqu96yz7_0

Extended ID :

QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0

Date Added :

2025-07-02

License :

Apache-2.0

Downloads :

141

Num. Configurations :

202,518

Num. Atoms :

1,417,626

Calculated Property Types :

energy

Elements :

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

Methods :

CCSD(T) MRCI

Software :

MOLPRO

Publication Link :

https://doi.org/10.1021/jz200719x

Data Source Link :

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

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