The spin-spin coupling constants in ethane, methanol and methylamine: Acomparison of DFT, MCSCF and CCSD results

International Journal of Molecular Sciences

Volumn 4, Issue 3, 2003, Pages 143-157

  Pecul, Magdalena ^a   Helgaker, Trygve ^b  

^a UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

Density functional theory; Karplus curve; Spin spin coupling constants

Indexed keywords

ETHANE; METHANOL; METHYLAMINE;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; INTERMETHOD COMPARISON;

RHODOCOCCUS RHODOCHROUS;

EID: 0345531529     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i4030143     Document Type: Article

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