Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy

[Image: see text] Broken-symmetry density functional theory (BS-DFT) calculations are assessed for redox energetics [Cu(SCH(3))(2)](1–/0), [Cu(NCS)(2)](1–/0), [FeCl(4)](1–/0), and [Fe(SCH(3))(4)](1–/0) against vertical detachment energies (VDE) from valence photoelectron spectroscopy (PES), as a pre...

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Detalles Bibliográficos
Autores principales: Niu, Shuqiang, Huang, Dao-Ling, Dau, Phuong D., Liu, Hong-Tao, Wang, Lai-Sheng, Ichiye, Toshiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3958136/
https://www.ncbi.nlm.nih.gov/pubmed/24803858
http://dx.doi.org/10.1021/ct400842p

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3958136/
https://www.ncbi.nlm.nih.gov/pubmed/24803858
http://dx.doi.org/10.1021/ct400842p

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