Name: QM-22 H2CO to cis and trans HCOH
License: Apache-2.0

Dataset

QM-22_H2CO_to_cis_and_trans_HCOH

Download Original Data Files 2.3 MB

Download Dataset Parquet Files 11.5 MB

Download Dataset XYZ Files 4.0 MB

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View the QM-22 family of datasets

Species content of dataset

Name :

QM-22_H2CO_to_cis_and_trans_HCOH

Authors :

Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández

Description :

The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, 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/c04a4e90 https://commons.datacite.org/doi.org/10.60732/c04a4e90

Cite As :

Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. "QM-22 H2CO to cis and trans HCOH." ColabFit, 2025. https://doi.org/10.60732/c04a4e90.

ColabFit ID :

DS_pci59t5zafkx_0

Extended ID :

QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0

Date Added :

2025-07-02

License :

Apache-2.0

Downloads :

102

Num. Configurations :

34,750

Num. Atoms :

139,000

Calculated Property Types :

energy

Elements :

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

Methods :

MRCI

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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