Dataset

Co_dimer_JPCA_2022



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Name Co_dimer_JPCA_2022
Extended ID Co_dimer_JPCA_2022_RenFonsecaPerryChengZhangHennig__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
Elements C (26.34%)
Co (2.29%)
H (51.62%)
N (4.86%)
O (10.46%)
P (3.74%)
S (0.58%)
Cl (0.1%)
Number of Data Objects 2,158
Number of Configurations 2,162
Number of Atoms 188,438
Links https://doi.org/10.1021/acs.jpca.1c08950
https://doi.org/10.24435/materialscloud:pe-zv
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
Data Objects
ColabFit ID DS_uwqpfuuj6utw_0
Files colabfitspec.json

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