Ab initio study of the H2 elimination from CH2OH+, CH2NH2+, and CH2SH+

Journal of Physical Chemistry A

Volumn 101, Issue 8, 1997, Pages 1561-1566

  Suarez D ^a   Sordo, T L ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; DECOMPOSITION; ELECTRON ENERGY LEVELS; HARMONIC ANALYSIS; HYDROCARBONS; HYDROGEN; REACTION KINETICS; SURFACE TENSION;

FORMALDIMINE; HYDROGEN ELIMINATION; HYDROGEN SCRAMBLING; POTENTIAL ENERGY SURFACES; PROTONATED FORMALDEHYDE; PROTONATION; SINGLE POINT CALCULATIONS; THIOFORMALDEHYDE; UNIMOLECULAR DECOMPOSITIONS;

HYDRATION;

EID: 0031076898     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962752e     Document Type: Article

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18. To further investigate the effect of a greater basis set on the relative stability of TS2 and TS3, optimizations were carried out on these structures at the MP2/6-311+G(3df,2p) theory level followed by single-point calculations at the QCISD(T) level. TS3 remains 6.7 kcal/mol more stable than TS2.