Co_dimer_JPCA_2022
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
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https://materials.colabfit.org/id/DS_uwqpfuuj6utw_0
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资源简介：
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.
提供机构：
ColabFit
创建时间：
2024-03-28
