Datasetpublic

colabfit/Co_dimer_JPCA_2022

Cite this dataset 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 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_uwqpfuuj6utw_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Co_dimer_JPCA_2022.

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Dataset Card

<details><summary>Cite this dataset </summary>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</details>

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DSuwqpfuuj6utw0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

Co dimer JPCA 2022

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.

Dataset authors

Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig

Publication

https://doi.org/10.1021/acs.jpca.1c08950

Original data link

https://doi.org/10.24435/materialscloud:pe-zv

License

MIT

Number of unique molecular configurations

2158

Number of atoms

188149

Elements included

C, Cl, Co, H, N, O, P, S

Properties included

energy <br> <hr>

Usage

—ds.parquet : Aggregated dataset information.
—co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
—cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
—cs_co_map/ directory : The mapping of configurations to configuration sets (if defined). <br>