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End of preview. Expand in Data Studio
Cite this dataset
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
Cite this dataset
Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. Co dimer JPCA 2022 train. ColabFit, 2023. https://doi.org/10.60732/07315f04This 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_doo9ltj3vsnu_0
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Dataset Name
Co dimer JPCA 2022 train
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.
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
1794
Number of atoms
154593
Elements included
C, Cl, Co, H, N, O, P, S
Properties included
energy
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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