Dataset
Co_dimer_JPCA_2022_train
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| Name | Co_dimer_JPCA_2022_train |
|---|---|
| Extended ID | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (26.65%) Cl (0.12%) Co (2.32%) H (51.37%) N (5.12%) O (10.15%) P (3.78%) S (0.48%) |
| Number of Configurations | 1,798 |
| Number of Atoms | 154,882 |
| 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_il7fbtbe68mg_0 CS_v1rc1h5q0dx6_0 |
| Calculated Properties | |
| ColabFit ID | DS_doo9ltj3vsnu_0 |
| Files | colabfitspec.json |
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