Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh

Journal of Inorganic Biochemistry

Volumn 105, Issue 1, 2011, Pages 84-91

  Conradie, Marrigje M ^a,b   Conradie, Jeanet ^a,b   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF THE FREE STATE   (South Africa)

Author keywords

Ab initio; Density functional theory; Iron aryl; Spin state energetics; TPSSh

Indexed keywords

IRON COMPLEX; PORPHYRIN DERIVATIVE;

ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; METHODOLOGY; MOLECULAR DYNAMICS;

FERRIC COMPOUNDS; IRON; PORPHYRINS;

EID: 78349299478     PISSN: 01620134     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jinorgbio.2010.09.010     Document Type: Article

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