r3 - 29 Aug 2006 - 17:42:36 - TWikiGuestYou are here: TWiki > 
Main Web > CseoProducts > KineticsWiki > KineticsTutorials > KineticsLesson4
Main Web > CseoProducts > KineticsWiki > KineticsTutorials > KineticsLesson4Lesson 4 -- k(T) using the Canonical Variational TST method with Small-Curvature Tunneling correction (CVT/SCT)
Objective: Calculate rate constant k(T) using RRKM method for the isomerization reaction from ethenol (CH2=CH-OH) to aceton (CH3-CHO) for the temperature range of 300-3000K. Prerequisite: Gaussian output for the reactant and the transition state were given in lesson 3 Procedure:- Enol-Keton_RRKMT.inp: The RRKMT input file
- Enol-Keton_RRKMT.out: The RRKMT output file
| I | Attachment | Action | Size | Date | Who | Comment |
|---|---|---|---|---|---|---|
 inp | Enol-Keton_RRKMT.inp | manage | 1.3 K | 29 Aug 2006 - 18:52 | TWikiGuest | The RRKMT input file |
| out | Enol-Keton_RRKMT.out | manage | 3.0 K | 29 Aug 2006 - 18:52 | TWikiGuest | The RRKMT output file |
| inp | muVT.inp | manage | 200.2 K | 29 Aug 2006 - 18:52 | TWikiGuest | muVT input |
| out | muVT.out | manage | 16.9 K | 29 Aug 2006 - 18:52 | TWikiGuest | muVT output |
| inp | CVT.inp | manage | 200.2 K | 29 Aug 2006 - 18:52 | TWikiGuest | CVT input |
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