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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:

Attachments Attachments
Topic attachments
I Attachment Action Size Date Who Comment
elseinp Enol-Keton_RRKME-1000.inp manage 1.2 K 29 Aug 2006 - 17:12 TWikiGuest Input file
elseout Enol-Keton_RRKME-1000.out manage 2.3 K 29 Aug 2006 - 17:12 TWikiGuest Output file
elselog Enol_BHHLYP.log manage 174.1 K 29 Aug 2006 - 17:37 TWikiGuest Gaussian output file for the reactant, enol
elselog Ketone_BHHLYP.log manage 211.0 K 29 Aug 2006 - 17:37 TWikiGuest Gaussian output file for the product, enol
elselog TS_Enol-Ketone_BHHLYP.log manage 60.3 K 29 Aug 2006 - 17:37 TWikiGuest Gaussian output file for the TS
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Topic revision: r4 - 29 Aug 2006 - 17:39:17 - TWikiGuest
 
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