DFT-predicted pH and redox intermediates of a [FeFe]-hydrogenase mimic
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https://zenodo.org/record/10718393
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资源简介：
Fully relaxed equilibrium structures of the [FeFe]-hydrogenase mimic (3) as obtained at the PBE/def2-SVP and B3LYP/def2-SVP levels of theory in acetonitrile (SMD). Various redox and pH-dependent intermediates were investigated.
XYZ structures are provided as well as spin densities (CUB-files and high-resolution PNG images) for open-shell species (singly reduced doublet and doubly reduced triplet intermediates).
创建时间：
2024-03-04
