Name: QM-22 n-syn-CH3CHOO
License: Apache-2.0

Dataset

QM-22_n-syn-CH3CHOO

Download Original Data Files 16.8 MB

Download Dataset Parquet Files 62.9 MB

Download Dataset XYZ Files 30.2 MB

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Species content of dataset

Name :

QM-22_n-syn-CH3CHOO

Authors :

Nathanael M. Kidwell, Hongwei Li, Xiaohong Wang, Joel M. Bowman, Marsha I. Lester

Description :

The n-syn-CH3CHOO 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/10.60732/4647e973 https://commons.datacite.org/doi.org/10.60732/4647e973

Cite As :

Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I. "QM-22 n-syn-CH3CHOO." ColabFit, 2025. https://doi.org/10.60732/4647e973.

ColabFit ID :

DS_gn4qyaj4yn1x_0

Extended ID :

QM-22_n-syn-CH3CHOO__Kidwell-Li-Wang-Bowman-Lester__DS_gn4qyaj4yn1x_0

Date Added :

2025-07-02

License :

Apache-2.0

Downloads :

134

Num. Configurations :

159,474

Num. Atoms :

1,275,792

Calculated Property Types :

energy

Elements :

C (25.0%) H (50.0%) O (25.0%)

Methods :

CCSD(T)-F12b

Software :

MOLPRO MOLCAS

Publication Link :

https://doi.org/10.1038/nchem.2488

Data Source Link :

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

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