Which DFT functional performs well in the calculation of methylcobalamin? Comparison of the B3LYP and BP86 functionals and evaluation of the impact of empirical dispersion correction

Journal of Physical Chemistry A

Volumn 115, Issue 33, 2011, Pages 9308-9313

  Hirao, Hajime ^a  

^a Nanyang Technological University   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BP86 FUNCTIONALS; CO-C BOND; CORRECTION TERMS; DENSITY FUNCTIONALS; DISPERSION CORRECTION; EXPERIMENTAL VALUES; FULL MODEL; FUNCTIONALS; GEOMETRY OPTIMIZATION; HARTREE-FOCK EXCHANGES; HOMOLYTIC BONDS; LARGE DISPERSION; OPTIMIZED GEOMETRIES; SINGLE-POINT ENERGY; VITAMIN B;

COBALT; GEOMETRY; OPTIMIZATION;

DISPERSIONS;

CARBON; COBALT; CYANOCOBALAMIN; DRUG DERIVATIVE; MECOBALAMIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ELECTRON; METHODOLOGY; PHYSICAL CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

CARBON; CHEMISTRY, PHYSICAL; COBALT; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS; VITAMIN B 12;

EID: 80051887486     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2052807     Document Type: Article

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