科研之友
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摘要
We propose an extensive DFT benchmark investigation dealing with the assessment of the ground spin state of various iron(I) organometallic complexes. Factors determining the spin multiplicity are discussed. A focus is put on the analysis of the electronic structure of bis-ligated X-[Fe-I]-X species.
- 出版日期2018-5-21
- 单位中国地震局
