User contributions for Clc409
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17 February 2012
- 09:2209:22, 17 February 2012 diff hist −77 Rep:Mod:chilong module3 →Optimization with Hartree Fock
- 09:2109:21, 17 February 2012 diff hist −22 Rep:Mod:chilong module3 →DFT/B3LYP
- 09:1809:18, 17 February 2012 diff hist +1 Rep:Mod:chilong module3 →Opimization with Hartree Fock
- 09:1809:18, 17 February 2012 diff hist +2 Rep:Mod:chilong module3 →Opimization with Hartree Fock
- 02:2002:20, 17 February 2012 diff hist −68 Rep:Mod:chilong module3 No edit summary
- 02:1902:19, 17 February 2012 diff hist +226 Rep:Mod:chilong module3 →Freezing Bond Coordinate
- 02:1702:17, 17 February 2012 diff hist +592 Rep:Mod:chilong module3 →Force Constant Matrix (FCM)
- 02:0502:05, 17 February 2012 diff hist +258 Rep:Mod:chilong module3 →Transition states
- 01:3601:36, 17 February 2012 diff hist +54 Rep:Mod:chilong module3 →Transition states
- 01:3501:35, 17 February 2012 diff hist +47 Rep:Mod:chilong module3 →Optimizations of transition states
- 01:3301:33, 17 February 2012 diff hist +55 Rep:Mod:chilong module3 →Results summary
- 01:3301:33, 17 February 2012 diff hist +683 Rep:Mod:chilong module3 →Optimizations of transition states
- 01:2501:25, 17 February 2012 diff hist +1,027 Rep:Mod:chilong module3 →Transition states
- 01:0201:02, 17 February 2012 diff hist +1 Rep:Mod:chilong module3 →Opimization with Hartree Fock
- 01:0101:01, 17 February 2012 diff hist +2,735 Rep:Mod:chilong module3 →Cope
16 February 2012
- 19:5819:58, 16 February 2012 diff hist 0 Rep:Mod:chilong module3 →Optimization
- 19:5719:57, 16 February 2012 diff hist 0 N File:Clc DA TS vib.gif No edit summary current
- 19:5619:56, 16 February 2012 diff hist −152 Rep:Mod:chilong module3 →MOs
- 19:5519:55, 16 February 2012 diff hist 0 N File:Clc DA TS LUMO.PNG No edit summary current
- 19:5519:55, 16 February 2012 diff hist 0 N File:Clc DA TS HOMO.PNG No edit summary current
- 19:5519:55, 16 February 2012 diff hist 0 N File:Clc DA TS MO energies.PNG No edit summary current
- 19:5519:55, 16 February 2012 diff hist +652 Rep:Mod:chilong module3 →Transition States
- 19:5319:53, 16 February 2012 diff hist −10 Rep:Mod:chilong module3 →Molecular Orbitals
- 19:5319:53, 16 February 2012 diff hist +638 Rep:Mod:chilong module3 →Transition States
- 19:5019:50, 16 February 2012 diff hist 0 N File:AM1 TSOPFCo DA TS Dieneandethene.mol No edit summary current
- 19:5019:50, 16 February 2012 diff hist 0 N File:Clc DA TS Con.PNG No edit summary current
- 19:5019:50, 16 February 2012 diff hist 0 N File:Clc DA TS Summary.PNG No edit summary current
- 19:5019:50, 16 February 2012 diff hist 0 N File:Clc DA TS Struc.PNG No edit summary current
- 19:4319:43, 16 February 2012 diff hist −2 Rep:Mod:chilong module3 →Imaginary Vibration
- 19:4319:43, 16 February 2012 diff hist −13 Rep:Mod:chilong module3 →Structure Optimization
- 19:4119:41, 16 February 2012 diff hist +783 Rep:Mod:chilong module3 →Simple Demonstration of Diels-Alder : Butadiene and Ethylene
- 19:3919:39, 16 February 2012 diff hist 0 N File:Ethene LUMO pic.PNG No edit summary current
- 19:3919:39, 16 February 2012 diff hist 0 N File:Ethene HOMO pic.PNG No edit summary current
- 19:3919:39, 16 February 2012 diff hist 0 N File:Butadiene LUMO pic.PNG No edit summary current
- 19:3919:39, 16 February 2012 diff hist 0 N File:Butadiene HOMO pic.PNG No edit summary current
- 19:3719:37, 16 February 2012 diff hist 0 N File:Butadiene Op.mol No edit summary current
- 19:3719:37, 16 February 2012 diff hist 0 N File:Ethene OP.mol No edit summary current
- 19:3719:37, 16 February 2012 diff hist 0 N File:Ethene struc.PNG No edit summary current
- 19:3719:37, 16 February 2012 diff hist 0 N File:Butadiene struc.PNG No edit summary current
- 19:3619:36, 16 February 2012 diff hist +47 Rep:Mod:chilong module3 →Reaction pathway
- 19:3419:34, 16 February 2012 diff hist 0 Rep:Mod:chilong module3 →DFT/B3LYP
- 19:3319:33, 16 February 2012 diff hist +1 Rep:Mod:chilong module3 →=HF
- 19:3319:33, 16 February 2012 diff hist −58 Rep:Mod:chilong module3 →Optimisation of reactant structures
- 19:3219:32, 16 February 2012 diff hist +408 Rep:Mod:chilong module3 →Optimisation of reactant structures
- 19:2519:25, 16 February 2012 diff hist 0 N File:Gauche3 reop B3LYP.mol No edit summary current
- 19:2519:25, 16 February 2012 diff hist 0 N File:Gauche3 reOp B3LYP summary.PNG No edit summary current
- 19:2519:25, 16 February 2012 diff hist 0 N File:Gauche3 reOp B3LYP strucutre.PNG No edit summary current
- 19:1519:15, 16 February 2012 diff hist +404 Rep:Mod:chilong module3 →Diels-Alder
- 19:0719:07, 16 February 2012 diff hist +40 Rep:Mod:chilong module3 →Activation Energies
- 19:0119:01, 16 February 2012 diff hist +19 Rep:Mod:chilong module3 →Activation Energies