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.

Authors :

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

DOI :

10.60732/27f8a97a https://commons.datacite.org/doi.org/10.60732/27f8a97a https://doi.datacite.org/dois/10.60732%2F27f8a97a https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

202,518

Num. Atoms :

1,417,626

Downloads :

140

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

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.