The Relaxed Geometry of Intermediates from Photocatalytic Hydrogen Evolution Reaction of RuPtI2 Photocatalyst
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https://zenodo.org/record/10457577
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资源简介：
The optimized geometry of Intermediates from Photocatalytic Hydrogen Evolution Reaction of RuPtI2 Photocatalyst are obtained from Density Functional Theory (DFT) calculation. Here, the B3LYP/def2svp level of theory within MeCN (SMD Implicit Solvent Model) are implemented for geometry optimization. For correcting the electronic energy, M06/def2TZVP is used in this mechanistic study. All of calculation are done by Gaussian 16 Software. The name of Intermediates are following the original paper and its Supplementary Information.
创建时间：
2024-01-04
