Dataset

Co_dimer_JPCA_2022_train


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Species content of dataset


Name :
Co_dimer_JPCA_2022_train
Authors :
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig
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.
DOI :
https://doi.org/10.60732/07315f04 https://commons.datacite.org/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.
ColabFit ID :
DS_doo9ltj3vsnu_0
Extended ID :
Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0
Date Added :
2023-10-23
License :
MIT
Downloads :
26
Num. Configurations :
1,794
Num. Atoms :
154,593
Calculated Property Types :
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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