Dataset
Co_dimer_JPCA_2022
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| Name | Co_dimer_JPCA_2022 |
|---|---|
| Extended ID | Co_dimer_JPCA_2022__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_uwqpfuuj6utw_0 |
| 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. |
| Authors |
Sijin Ren Eric Fonseca William Perry Hai-Ping Cheng Xiao-Guang Zhang Richard Hennig |
| DOI |
10.60732/16b96cbc
https://commons.datacite.org/doi.org/10.60732/16b96cbc https://doi.datacite.org/dois/10.60732%2F16b96cbc https://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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (26.34%) Cl (0.1%) Co (2.29%) H (51.62%) N (4.86%) O (10.46%) P (3.74%) S (0.58%) |
| Number of Configurations | 2,162 |
| Number of Atoms | 188,438 |
| Links |
https://doi.org/10.24435/materialscloud:pe-zv https://doi.org/10.1021/acs.jpca.1c08950 |
| Configuration Sets by Name |
co_dimer_ferromagnetic — Structures of Co(II) with ferromagnetic spin configurations co_dimer_antiferromagnetic — Structures of Co(II) with antiferromagnetic spin configurations |
| Configuration Sets by ID |
CS_2v2wpql0gung_0 CS_hr5lpk1a4sz9_0 |
| Calculated Properties | |
| ColabFit ID | DS_uwqpfuuj6utw_0 |
| Files | colabfitspec.json |
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