Dataset

Co_dimer_JPCA_2022_train


Download Original Data Files 2.2 MB
Download Dataset Parquet Files 3.1 MB
Download Dataset XYZ Files 1.7 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
Co_dimer_JPCA_2022_train
Extended ID :
Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0
ColabFit ID :
DS_doo9ltj3vsnu_0
Files :
colabfitspec.json
Description :
Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV.
Authors :
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig
DOI :
10.60732/07315f04 https://commons.datacite.org/doi.org/10.60732/07315f04 https://doi.datacite.org/dois/10.60732%2F07315f04 https://doi.org/10.60732/07315f04 Cite as: Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. "Co dimer JPCA 2022 train." ColabFit, 2023. https://doi.org/10.60732/07315f04.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,794
Num. Atoms :
154,593
Downloads :
12
Calculated Property Types :
cauchy_stress energy
Elements :
C (26.65%) Cl (0.12%) Co (2.32%) H (51.36%) N (5.13%) O (10.15%) P (3.79%) S (0.49%)
Methods :
DFT-PBE
Software :
Gaussian 16
Publication Link :
https://doi.org/10.1021/acs.jpca.1c08950
Data Source Link :
https://doi.org/10.24435/materialscloud:pe-zv
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

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.