User contributions for Lkb110

8 February 2013

• 13:3513:35, 8 February 2013 diff hist +80 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 13:2613:26, 8 February 2013 diff hist +68 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 13:2013:20, 8 February 2013 diff hist +717 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 13:0613:06, 8 February 2013 diff hist +191 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 13:0513:05, 8 February 2013 diff hist +249 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 12:5712:57, 8 February 2013 diff hist −2 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" and "chair" transition states
• 12:5612:56, 8 February 2013 diff hist +13 Rep:Mod:lkb110mod3 →Activation Energy of the "boat" transition state
• 12:5412:54, 8 February 2013 diff hist +187 Rep:Mod:lkb110mod3 →Optimisation of "Boat" Transition State using the DFT/B3LYP/6-31G* method
• 12:5012:50, 8 February 2013 diff hist +124 Rep:Mod:lkb110mod3 →Optimisation of "Boat" Transition State using the DFT/B3LYP/6-31G* method
• 12:4812:48, 8 February 2013 diff hist +11 Rep:Mod:lkb110mod3 →Intrinsic Reaction Coordinate
• 12:4712:47, 8 February 2013 diff hist 0 N File:Boat irc movie.gif No edit summary current
• 12:4412:44, 8 February 2013 diff hist +105 Rep:Mod:lkb110mod3 →Optimisation of "Chair" Transition State using the DFT/B3LYP/6-31G* method
• 12:4312:43, 8 February 2013 diff hist +144 Rep:Mod:lkb110mod3 →Optimisation of "Chair" Transition State using the DFT/B3LYP/6-31G* method
• 12:4112:41, 8 February 2013 diff hist 0 Rep:Mod:lkb110mod3 →Optimisation of the "Boat" Transition State
• 12:4112:41, 8 February 2013 diff hist −48 Rep:Mod:lkb110mod3 →Optimisation of the "Boat" Transition State
• 12:4112:41, 8 February 2013 diff hist +59 Rep:Mod:lkb110mod3 →Optimisation of the "Boat" Transition State
• 12:3612:36, 8 February 2013 diff hist +263 Rep:Mod:lkb110mod3 →Optimisation of "Chair" Transition State using the DFT/B3LYP/6-31G* method
• 12:3312:33, 8 February 2013 diff hist 0 Rep:Mod:lkb110mod3 →Intrinsic Reaction Coordinate
• 12:3212:32, 8 February 2013 diff hist +113 Rep:Mod:lkb110mod3 →Intrinsic Reaction Coordinate
• 12:3212:32, 8 February 2013 diff hist 0 N File:Chair IRC movie.gif No edit summary
• 12:2812:28, 8 February 2013 diff hist +5 Rep:Mod:lkb110mod3 →Final Optimisation of "Chair" Transition State using the normal guess hessian
• 12:2712:27, 8 February 2013 diff hist +22 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 12:2512:25, 8 February 2013 diff hist −4 Rep:Mod:lkb110mod3 →Final Optimisation of "Chair" Transition State using the normal guess hessian
• 12:2212:22, 8 February 2013 diff hist +262 Rep:Mod:lkb110mod3 →Final Optimisation of "Chair" Transition State using the normal guess hessian
• 12:2012:20, 8 February 2013 diff hist +145 Rep:Mod:lkb110mod3 →Optimisation of Guess "Chair" Transition State using the Hartree Fock/3-21G level of theory
• 12:1412:14, 8 February 2013 diff hist −97 Rep:Mod:lkb110mod3 →Optimisation of Guess "Chair" Transition State using the Hartree Fock/3-21G level of theory
• 12:1412:14, 8 February 2013 diff hist −61 Rep:Mod:lkb110mod3 →Optimisation of Guess "Chair" Transition State using the Hartree Fock/3-21G level of theory
• 12:1312:13, 8 February 2013 diff hist +32 Rep:Mod:lkb110mod3 →Optimisation of the allyl structure
• 12:1212:12, 8 February 2013 diff hist +70 Rep:Mod:lkb110mod3 →"Chair" Transition State
• 12:0912:09, 8 February 2013 diff hist +102 Rep:Mod:lkb110mod3 →Thermochemistry of 1,5-hexadiene with B3LYP/6-31G*
• 12:0712:07, 8 February 2013 diff hist +45 Rep:Mod:lkb110mod3 →Thermochemistry of 1,5-hexadiene with B3LYP/6-31G*
• 12:0712:07, 8 February 2013 diff hist +97 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 12:0412:04, 8 February 2013 diff hist +167 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 11:5711:57, 8 February 2013 diff hist +5 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 11:5111:51, 8 February 2013 diff hist 0 Rep:Mod:lkb110mod3 →"Chair" Transition State
• 11:5011:50, 8 February 2013 diff hist +1 Rep:Mod:lkb110mod3 →"Chair" Transition State
• 11:5011:50, 8 February 2013 diff hist −1 Rep:Mod:lkb110mod3 →"Chair" Transition State
• 11:4911:49, 8 February 2013 diff hist +275 Rep:Mod:lkb110mod3 →"Chair" Transition State
• 11:4911:49, 8 February 2013 diff hist 0 N File:Cope diagram.png No edit summary current
• 11:3911:39, 8 February 2013 diff hist 0 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 11:3811:38, 8 February 2013 diff hist +108 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 11:3611:36, 8 February 2013 diff hist +239 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 11:1011:10, 8 February 2013 diff hist +502 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 10:5210:52, 8 February 2013 diff hist +21 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 10:5210:52, 8 February 2013 diff hist +22 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 10:5110:51, 8 February 2013 diff hist +349 Rep:Mod:lkb110mod3 →Comparison of Low Energy Structures using a higher level of theory
• 10:4610:46, 8 February 2013 diff hist +18 Rep:Mod:lkb110mod3 →Comparison of Optimised Structures to Appendices
• 10:4310:43, 8 February 2013 diff hist +86 Rep:Mod:lkb110mod3 →Optimisation and Frequency Analysis of Anti2 1,5-hexadiene conformer using DFT/B3LYP/6-31G* level of theory
• 10:4310:43, 8 February 2013 diff hist 0 N File:Anti2 631G pic.png No edit summary current
• 10:4210:42, 8 February 2013 diff hist +1 Rep:Mod:lkb110mod3 →Optimisation and Frequency Analysis of Anti2 1,5-hexadiene conformer using DFT/B3LYP/6-31G* level of theory