Datasets for CO2 DA paper

Name: Datasets for CO2 DA paper
Published: 2025-03-18T15:38:04+00:00
License: https://creativecommons.org/licenses/by/4.0/
Keywords: LUMO energy changes, density function theory study

Version 3 2025-03-18, 15:38

Version 2 2025-03-11, 18:37

Version 1 2023-10-16, 04:43

dataset

posted on 2025-03-18, 15:38 authored by ZhangZhang

A repository for the xyz, energy, HOMO and LUMO energy of functionalized dienes/tetrazines.

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LUMO energy changes density function theory study

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CC BY 4.0

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