Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

Journal of Molecular Structure: THEOCHEM

Volumn 467, Issue 1, 1999, Pages 63-78

  Kupka, Teobald ^a,b   Kolaski, Maciej ^a   Pasterna, Grazyna ^a   Ruud, Kenneth ^c  

^a UNIVERSITY OF SILESIA   (Poland)

^b CENTRE OF POLYMER AND CARBON MATERIALS   (Poland)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

Basis set effect; Formaldehyde; GIAO NMR calculations; Harmonic vibrations; Solvent effect

Indexed keywords

ACETONITRILE; CYCLOHEXANE; FORMALDEHYDE; SOLVENT;

ARTICLE; GAS; GEOMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPECTROSCOPY; THEORY; VIBRATION;

EID: 0033165894     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00480-1     Document Type: Article

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