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

Description

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+

Year of publication

2023

Authors

University of Oulu

Juha Vaara - Publisher, Creator

Ari Pyykkönen - Creator

Other information

Fields of science

Physical sciences; Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

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