Dataset: Computational NMR of the iron pyrazolylborate complexes [Tp2Fe]+ and Tp2Fe including solvation and spin-crossover effects
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资源简介：
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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Juha Vaara创建时间：
2023-06-07
