The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons

Magnetic Resonance in Chemistry

Volumn 42, Issue SPL.ISS.1, 2004, Pages

  Lutnæs, Ola B ^a   Ruden, Torgeir A ^a   Helgaker, Trygve ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

Density functional theory; Indirect nuclear spin spin coupling constants; NMR; Substituted hydrocarbons

Indexed keywords

AROMATIC COMPOUNDS; COMPUTATION THEORY; COMPUTATIONAL GEOMETRY; ERRORS; ETHYLENE; NUCLEAR MAGNETIC RESONANCE;

COUPLING CONSTANTS; DENSITY-FUNCTIONAL-THEORY; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID FUNCTIONAL; INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANT; NUCLEAR SPINS; PERFORMANCE; SPIN-SPIN COUPLING CONSTANTS; SUBSTITUTED HYDROCARBON; VIBRATIONAL CONTRIBUTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 33645809267     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1457     Document Type: Review

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