List of initial and final geometries of hybrid organic-inborganic perovskites

Description

List of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated into three zipped .JSON files.

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perovskite_geometries.zip

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Year of publication:

2021

Verification date:

2021-04-28

Creation date:

2018

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/82xe-yf72

Verified by:

Gdańsk University of Technology

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