User contributions for Sds111
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17 March 2014
- 14:1414:14, 17 March 2014 diff hist 0 N File:124225cisbutadienelumo.png No edit summary current
- 14:1314:13, 17 March 2014 diff hist 0 N File:124225cisbutadienehomo.png No edit summary
- 14:0914:09, 17 March 2014 diff hist +225 Rep:Mod:CHEM121500122000 →Optimization of geometry
- 14:0814:08, 17 March 2014 diff hist 0 N File:124225cisbutadiene.png No edit summary current
- 14:0714:07, 17 March 2014 diff hist 0 N File:CISBUTADIENE OPT HF 3-21G.LOG No edit summary current
- 14:0614:06, 17 March 2014 diff hist 0 N File:CISBUTADIENE OPT B3LYP 6-31GD.LOG No edit summary current
- 12:0312:03, 17 March 2014 diff hist +6 Rep:Mod:CHEM121500122000 →Part 1: The Cope Rearrangement
- 12:0312:03, 17 March 2014 diff hist +6 Rep:Mod:CHEM121500122000 →Part 2: Exercises
- 11:5511:55, 17 March 2014 diff hist 0 Rep:Mod:CHEM121500122000 →(iii) Study of the regioselectivity of the Diels Alder Reaction
- 11:5511:55, 17 March 2014 diff hist −1 Rep:Mod:CHEM121500122000 →References:
- 11:5511:55, 17 March 2014 diff hist +525 Rep:Mod:CHEM121500122000 →(iii) Study of the regioselectivity of the Diels Alder Reaction
- 11:5211:52, 17 March 2014 diff hist +1,048 Rep:Mod:CHEM121500122000 No edit summary
- 11:4311:43, 17 March 2014 diff hist +338 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
16 March 2014
- 10:2010:20, 16 March 2014 diff hist +12 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 10:1810:18, 16 March 2014 diff hist +239 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 10:1310:13, 16 March 2014 diff hist +134 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
15 March 2014
- 23:0023:00, 15 March 2014 diff hist +2 Rep:Mod:CHEM121500122000 →Optimizing energies of 1,5-hexadiene
- 22:5922:59, 15 March 2014 diff hist +14 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:5822:58, 15 March 2014 diff hist 0 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5822:58, 15 March 2014 diff hist −1 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5822:58, 15 March 2014 diff hist +1 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5722:57, 15 March 2014 diff hist −76 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5622:56, 15 March 2014 diff hist 0 N File:OPTOFLASTOFIRCOPTFREQ.LOG No edit summary current
- 22:5622:56, 15 March 2014 diff hist +3 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5622:56, 15 March 2014 diff hist +153 Rep:Mod:CHEM121500122000 →1. Running a minimization from the last point on the IRC
- 22:5022:50, 15 March 2014 diff hist −1 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:5022:50, 15 March 2014 diff hist −30 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:4922:49, 15 March 2014 diff hist +277 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:4322:43, 15 March 2014 diff hist +37 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:4022:40, 15 March 2014 diff hist +139 Rep:Mod:CHEM121500122000 →(d) PART D!
- 22:3522:35, 15 March 2014 diff hist +94 Rep:Mod:CHEM121500122000 →3. Calculating the force constants at each step
- 22:2922:29, 15 March 2014 diff hist −216 Rep:Mod:CHEM121500122000 →(e) Optimising the boat TS structure, using the QST2 method
- 22:2822:28, 15 March 2014 diff hist +213 Rep:Mod:CHEM121500122000 →(e) Optimising the boat TS structure, using the QST2 method
- 22:2722:27, 15 March 2014 diff hist 0 N File:Atomsnumbered124225.png No edit summary current
- 22:1222:12, 15 March 2014 diff hist −201 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 22:1122:11, 15 March 2014 diff hist +94 Rep:Mod:CHEM121500122000 →(c) Optimising the structure using the frozen coordinate method.
- 22:1022:10, 15 March 2014 diff hist 0 N File:Partc .log No edit summary current
- 22:0922:09, 15 March 2014 diff hist +21 Rep:Mod:CHEM121500122000 →(c) Optimising the structure using the frozen coordinate method.
- 22:0822:08, 15 March 2014 diff hist −1 Rep:Mod:CHEM121500122000 →(b) Optimising to a TS (Berny) for a chair TS.
- 22:0822:08, 15 March 2014 diff hist +47 Rep:Mod:CHEM121500122000 →(b) Optimising to a TS (Berny) for a chair TS.
- 22:0722:07, 15 March 2014 diff hist 0 N File:Partb .LOG No edit summary current
- 21:2021:20, 15 March 2014 diff hist +439 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 21:1721:17, 15 March 2014 diff hist +80 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 21:1521:15, 15 March 2014 diff hist +29 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 21:1321:13, 15 March 2014 diff hist +550 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 20:4320:43, 15 March 2014 diff hist +1 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 20:3920:39, 15 March 2014 diff hist +261 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 19:1319:13, 15 March 2014 diff hist +1,087 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 17:3917:39, 15 March 2014 diff hist 0 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states
- 17:3817:38, 15 March 2014 diff hist +244 Rep:Mod:CHEM121500122000 →(g) Calculating the activation energy for the reaction using both transition states