User contributions for Kga08

25 March 2011

• 11:2911:29, 25 March 2011 diff hist +44 m Rep:Mod:kga08module3wiki →Experimental: Optimisation of the Starting Materials
• 11:2611:26, 25 March 2011 diff hist −1 m Rep:Mod:kga08module3wiki →Secondary Kinetic Isotope Effects
• 11:2611:26, 25 March 2011 diff hist +1 m Rep:Mod:kga08module3wiki →Secondary Kinetic Isotope Effects
• 11:2511:25, 25 March 2011 diff hist +534 m Rep:Mod:kga08module3wiki →Secondary Kinetic Isotope Effects
• 11:2311:23, 25 March 2011 diff hist 0 N File:TS SKIE KGA08 298.LOG No edit summary current
• 11:2211:22, 25 March 2011 diff hist 0 N File:ETHYLENE OPT FREQ DFT KGA08 SKIE.LOG No edit summary current
• 11:2011:20, 25 March 2011 diff hist +14 m Rep:Mod:kga08module3wiki →Secondary Kinetic Isotope Effects
• 11:2011:20, 25 March 2011 diff hist −1 m Rep:Mod:kga08module3wiki →Higher Level Calculations for Activation Energy Determination
• 11:1911:19, 25 March 2011 diff hist +125 m Rep:Mod:kga08module3wiki →Higher Level Calculations for Activation Energy Determination
• 11:1511:15, 25 March 2011 diff hist +69 m Rep:Mod:kga08module3wiki →Higher Level Calculations for Activation Energy Determination
• 11:1211:12, 25 March 2011 diff hist +44 m Rep:Mod:kga08module3wiki →IRC Analysis of the Transition State for the Reaction of Butadiene with Ethylene
• 11:1011:10, 25 March 2011 diff hist +15 m Rep:Mod:kga08module3wiki →Energy Calculations at Other Temperatures
• 11:1011:10, 25 March 2011 diff hist 0 N File:Temp Study Graph kga08 entropy.jpg No edit summary current
• 10:4210:42, 25 March 2011 diff hist +65 m Rep:Mod:kga08module3wiki →Locating the Transition State of the Reaction
• 10:4210:42, 25 March 2011 diff hist 0 N File:TS GUESS 3 KGA08.LOG No edit summary current
• 10:4110:41, 25 March 2011 diff hist +247 Rep:Mod:kga08module3wiki →Energy Calculations at Other Temperatures
• 10:3510:35, 25 March 2011 diff hist 0 N File:Log 42167 1 5 Hexadiene freq isotope SCAN v1 DFT kga08.out No edit summary current
• 10:3310:33, 25 March 2011 diff hist +165 m Rep:Mod:kga08module3wiki →Activation Energy
• 10:3210:32, 25 March 2011 diff hist 0 N File:ALLYL CHAIR GUESS 1 TS OPT V1 KGA08.LOG No edit summary current
• 10:3010:30, 25 March 2011 diff hist +98 m Rep:Mod:kga08module3wiki →Activation Energy
• 10:2910:29, 25 March 2011 diff hist 0 N File:1 5 HEXADIENE QST2 BOAT V2 KGA08 RE OPTFREQTS DFT.LOG No edit summary current
• 10:2710:27, 25 March 2011 diff hist +608 m Rep:Mod:kga08module3wiki →Examining the the HOMO of the Transition State
• 10:1810:18, 25 March 2011 diff hist +97 m Rep:Mod:kga08module3wiki →Activation Energy
• 10:1710:17, 25 March 2011 diff hist +202 m Rep:Mod:kga08module3wiki →IRC for the Boat TS
• 10:1610:16, 25 March 2011 diff hist 0 N File:1 5 HEXADIENE CONTINUING FREQ FOR BOAT IRC.LOG No edit summary current
• 10:1510:15, 25 March 2011 diff hist 0 N File:1 5 HEXADIENE CONTINUING OPT FOR BOAT IRC.LOG No edit summary current
• 10:1010:10, 25 March 2011 diff hist +81 m Rep:Mod:kga08module3wiki →QST2 Method for Optimising the Boat Transition State
• 10:0810:08, 25 March 2011 diff hist +282 Rep:Mod:kga08module3wiki →Optimising the Chair Transition State for the Cope Rearrangement
• 10:0010:00, 25 March 2011 diff hist −1 Rep:Mod:kga08module3wiki →Analysis of the Hexadiene Optimisations
• 10:0010:00, 25 March 2011 diff hist +954 Rep:Mod:kga08module3wiki →Analysis of the Hexadiene Optimisations
• 09:5909:59, 25 March 2011 diff hist 0 N File:GAUCHE 3 DFT OPTFREQ KGA08.LOG No edit summary current
• 09:5909:59, 25 March 2011 diff hist 0 N File:ANTI 2 DFT OPTFREQ KGA08.LOG No edit summary current
• 09:5809:58, 25 March 2011 diff hist 0 N File:ANTI 1 DFT OPTFREQ KGA08.LOG No edit summary current
• 09:5809:58, 25 March 2011 diff hist 0 N File:GAUCHE 6 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5809:58, 25 March 2011 diff hist 0 N File:GAUCHE 5 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5709:57, 25 March 2011 diff hist 0 N File:GAUCHE 4 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5709:57, 25 March 2011 diff hist 0 N File:GAUCHE 3 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5609:56, 25 March 2011 diff hist 0 N File:GAUCHE 2 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5609:56, 25 March 2011 diff hist 0 N File:GAUCHE 1 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5409:54, 25 March 2011 diff hist 0 N File:ANTI 3 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5409:54, 25 March 2011 diff hist 0 N File:ANTI 2 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5309:53, 25 March 2011 diff hist 0 N File:ANTI 1 HF OPTFREQ KGA08.LOG No edit summary current
• 09:5209:52, 25 March 2011 diff hist 0 m Rep:Mod:kga08module3wiki No edit summary

24 March 2011

• 19:4319:43, 24 March 2011 diff hist +140 m Rep:Mod:kga08module3wiki →IRC Analysis of the Transition State for the Reaction of Butadiene with Ethylene
• 19:3219:32, 24 March 2011 diff hist +273 m Rep:Mod:kga08module3wiki →Intrinsic Reaction Coordinate: Linking the Reactant and Product to Each Other Via the Transition State
• 19:1419:14, 24 March 2011 diff hist +101 m Rep:Mod:kga08module3wiki →Optimising the Chair Transition State for the Cope Rearrangement
• 19:1119:11, 24 March 2011 diff hist +17 m Rep:Mod:kga08module3wiki →Activation Energy
• 19:1119:11, 24 March 2011 diff hist +17 m Rep:Mod:kga08module3wiki →Activation Energy
• 19:0519:05, 24 March 2011 diff hist +128 m Rep:Mod:kga08module3wiki →Conclusions
• 19:0219:02, 24 March 2011 diff hist +136 m Rep:Mod:kga08module3wiki →Activation Energy