Dataset

Co_dimer_JPCA_2022


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Species content of dataset


Name :
Co_dimer_JPCA_2022
Authors :
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig
Description :
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/10.60732/16b96cbc https://commons.datacite.org/doi.org/10.60732/16b96cbc
Cite As :
Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. "Co dimer JPCA 2022." ColabFit, 2023. https://doi.org/10.60732/16b96cbc.
ColabFit ID :
DS_uwqpfuuj6utw_0
Extended ID :
Co_dimer_JPCA_2022__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_uwqpfuuj6utw_0
Date Added :
2023-10-23
License :
MIT
Downloads :
32
Num. Configurations :
2,158
Num. Atoms :
188,149
Calculated Property Types :
energy
Elements :
C (26.34%) Cl (0.1%) Co (2.29%) H (51.62%) N (4.87%) O (10.46%) P (3.74%) S (0.58%)
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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