Published June 26, 2023
| Version v1
Dataset
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Data for "The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks"
Creators
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1.
Carl von Ossietzky Universität Oldenburg
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2.
Federal Institute For Materials Research and Testing
Description
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.
Files
data_ZIF-8-X.zip
Files
(17.1 MB)
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md5:0a9eb6af27cb31b46b2de0fa867a658c
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