Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

Journal of Computational Chemistry

Volumn 32, Issue 13, 2011, Pages 2822-2835

  Micera, Giovanni ^a   Garribba, Eugenio ^a  

^a UNIVERSITY OF SASSARI   (Italy)

Author keywords

density functional theory; EPR spectroscopy; metal proteins; spin orbit effect; vanadium

Indexed keywords

BASIS SETS; BIOLOGICAL APPLICATIONS; COORDINATION ENVIRONMENT; COORDINATION GEOMETRY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DONOR SETS; EPR SPECTROSCOPY; FUNCTIONALS; GAUSSIANS; HYBRID FUNCTIONALS; HYPERFINE COUPLING; HYPERFINE COUPLING CONSTANTS; METAL PROTEINS; ORDER OF ACCURACY; S-ADENOSYLMETHIONINE SYNTHETASE; SPIN-ORBIT COUPLINGS; SPIN-ORBIT EFFECTS;

CARBONIC ANHYDRASE; COORDINATION REACTIONS; ELECTRON SPIN RESONANCE SPECTROSCOPY; FORECASTING; GAUSSIAN DISTRIBUTION; ISOMERS; TENSORS; VANADIUM; VANADIUM COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

CARBONATE DEHYDRATASE; COLLAGEN; DIVALENT CATION; INSULIN; METHIONINE ADENOSYLTRANSFERASE; OXYGEN; PROTEIN; VANADIUM;

ANIMAL; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON SPIN RESONANCE; HUMAN; METHODOLOGY; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

ANIMALS; CARBONIC ANHYDRASES; CATIONS, DIVALENT; COLLAGEN; ELECTRON SPIN RESONANCE SPECTROSCOPY; HUMANS; INSULIN; METHIONINE ADENOSYLTRANSFERASE; MODELS, MOLECULAR; OXIDATION-REDUCTION; OXYGEN; PROTEINS; QUANTUM THEORY; VANADIUM;

EID: 79960625723     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21862     Document Type: Article

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