Dataset: Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Description

Results of quantum-chemical calculation of nuclear spin-induced circular dichroism on a set of azobenzenes Data relate to the article "Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism" (https://doi.org/10.1039/D3CP02547K)

Year of publication

2023

Type of data

Authors

University of Oulu

Petr Stepanek - Publisher, Creator

Project

Other information

Fields of science

Physical sciences; Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution NonCommercial 4.0 International (CC BY NC 4.0)

Keywords

density functional theory, quantum chemistry, nuclear magneto-optics, coupled-cluster calculations

Subject headings

Temporal coverage

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