Dataset: Computational NMR of the iron pyrazolylborate complexes [Tp2Fe]+ and Tp2Fe including solvation and spin-crossover effects
收藏DataCite Commons2023-06-07 更新2025-04-16 收录
下载链接：
https://etsin.fairdata.fi/dataset/fa6753bd-5f75-4ece-b93c-7c4997897df5
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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+
提供机构：
Juha Vaara
创建时间：
2023-06-07
