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r4 - 29 Aug 2006 - 17:39:17 - TWikiGuestYou are here: TWiki >  Main Web > CseoProducts > KineticsWiki > KineticsTutorials > KineticsLesson3

Lesson 3 -- k(E) using RRKM

Objective: Calculate rate constant k(E=1000kJ/mol) using RRKM for the isomerization reaction from ethenol (CH2=CH-OH) to aceton (CH3-CHO) .

Prerequisite: Gaussian output for the reactant and the transition state (the gaussian output for the product is also given)

Procedure:

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I Attachment Action Size Date Who Comment
elseout Enol-Keton_RRKME-1000.out manage 2.3 K 29 Aug 2006 - 18:52 TWikiGuest Output file
elselog Enol_BHHLYP.log manage 174.1 K 29 Aug 2006 - 18:52 TWikiGuest Gaussian output file for the reactant, enol
elselog TS_Enol-Ketone_BHHLYP.log manage 60.3 K 29 Aug 2006 - 18:52 TWikiGuest Gaussian output file for the TS
elseinp Enol-Keton_RRKME-1000.inp manage 1.2 K 29 Aug 2006 - 18:52 TWikiGuest Input file
elselog Ketone_BHHLYP.log manage 211.0 K 29 Aug 2006 - 18:52 TWikiGuest Gaussian output file for the product, enol
elseEXT ProjectPlannerPlugin manage 4.0 K 27 Jan 2007 - 02:37 UnknownUser  
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