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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