The CH2OH+ → CHO+ + H2 decomposition mechanism: A G3, G3B3, CBS-Q, CBS-QB3 versus pure DFT comparison: Interesting variations

Journal of Molecular Structure: THEOCHEM

Volumn 594, Issue 3, 2002, Pages 129-133

  Jalbout, Abraham F ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Cationic potential energy surface; CBS Q; CBS QB3; G3; G3B3

Indexed keywords

ARTICLE; CHEMICAL REACTION; DECOMPOSITION; ELECTRIC POTENTIAL; ENERGY; GEOMETRY; MOLECULAR MECHANICS; QUANTUM THEORY; REACTION ANALYSIS; THEORY; TIME; WAVEFORM;

EID: 0037131072     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00044-1     Document Type: Article

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