The Relaxed Geometry of Intermediates from Photocatalytic Hydrogen Evolution Reaction of RuPtI2 Photocatalyst
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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.
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Zenodo创建时间：
2024-01-04
