Data for "The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks"
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https://zenodo.org/record/8082773
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资源简介：
Output files of the calculations and X-Ray spectroscopic measurements presented in the publication "The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks".
The zip-archive contains the data relevant for the calculation of the average bond length, average partial charges per atom, projected densities of states, band structure, and X-ray absorption measurement. Each calculation was performed with QuantumEspresso.
创建时间：
2024-02-06
