Dataset: Computational NMR of the iron pyrazolylborate complexes [Tp2Fe]+ and Tp2Fe including solvation and spin-crossover effects

Beskrivning

Quantum-chemical input and output files for iron pyrazolylborate complexes: -hyperfine coupling tensors -g- and zero-field splitting tensors -orbital shielding tensors -orbital shielding tensors for reference compounds -final optimised geometries -calculations of entropy for Tp2Fe -calculations of energy for Tp2Fe -calculations for the excited state of Tp2Fe+

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Publiceringsår

2023

Typ av data

Upphovspersoner

Uleåborgs universitet

Juha Vaara - Utgivare, Upphovsperson

Ari Pyykkönen - Upphovsperson

Projekt

Övriga uppgifter

Vetenskapsområden

Fysik; Kemi

Språk

engelska

Öppen tillgång

Öppet

Licens

Creative Commons Attribution 4.0 International (CC BY 4.0)

Nyckelord

g-tensor, hyperfine coupling tensor, iron pyrazolylborate, orbital shielding, paramagnetic NMR, zero-field splitting tensor

Ämnesord

Temporal täckning

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