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

Beskrivning

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)

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Publiceringsår

2023

Typ av data

Upphovspersoner

Uleåborgs universitet

Petr Stepanek - Upphovsperson, Utgivare

Projekt

Övriga uppgifter

Vetenskapsområden

Fysik; Kemi

Språk

engelska

Öppen tillgång

Öppet

Licens

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

Nyckelord

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

Ämnesord

Temporal täckning

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