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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