The accuracy of geometries for iron porphyrin complexes from density functional theory

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11949-11953

  Rydberg, Patrik ^a   Olsen, Lars ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BOND DISTANCE; COFACTORS; COMPUTATIONAL STUDIES; CYTOCHROMES P450; FUNCTIONALS; HEME PEROXIDASE; IRON ATOMS; IRON PORPHYRIN; SIDE CHAINS;

ATOMS; GEOMETRY; HEMOGLOBIN; IRON COMPOUNDS; LIGHT WEIGHT ROLLING STOCK; MOLECULAR ORBITALS; PORPHYRINS;

DENSITY FUNCTIONAL THEORY;

IRON; LIGAND; METALLOPORPHYRIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; OXIDATION REDUCTION REACTION; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; IRON; LIGANDS; METALLOPORPHYRINS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 70350409878     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9035716     Document Type: Article

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