User contributions for Lmb110

21 March 2014

• 16:5316:53, 21 March 2014 diff hist +26 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 16:5316:53, 21 March 2014 diff hist 0 N File:Boat TS IRC.fchk No edit summary current
• 16:5116:51, 21 March 2014 diff hist +69 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 16:5016:50, 21 March 2014 diff hist −3 Rep:Mod:LMB456 →Summary Table
• 16:4916:49, 21 March 2014 diff hist +513 Rep:Mod:LMB456 →Energies
• 16:4516:45, 21 March 2014 diff hist +883 Rep:Mod:LMB456 →Possible strain seen in the endo product
• 16:3516:35, 21 March 2014 diff hist −360 Rep:Mod:LMB456 →Study the regioselectivity of the Diels Alder Reaction
• 16:3316:33, 21 March 2014 diff hist +603 Rep:Mod:LMB456 →Computation of the Transition State geometry for the prototype reaction and an examination of the nature of the reaction path.
• 16:2816:28, 21 March 2014 diff hist −37 Rep:Mod:LMB456 →Computation of the Transition State geometry for the prototype reaction and an examination of the nature of the reaction path.
• 16:2616:26, 21 March 2014 diff hist +300 Rep:Mod:LMB456 →Computation of the Transition State geometry for the prototype reaction and an examination of the nature of the reaction path.
• 16:2616:26, 21 March 2014 diff hist −70 Rep:Mod:LMB456 →Computation of the Transition State geometry for the prototype reaction and an examination of the nature of the reaction path.
• 16:2416:24, 21 March 2014 diff hist −291 Rep:Mod:LMB456 →Stuff to do
• 16:2316:23, 21 March 2014 diff hist 0 N File:BOAT QST2 OPTFREQ.LOG No edit summary current
• 16:2316:23, 21 March 2014 diff hist 0 N File:Chair TS IRC.log No edit summary current
• 16:2316:23, 21 March 2014 diff hist 0 N File:TS 3 AM1.LOG No edit summary current
• 16:2316:23, 21 March 2014 diff hist 0 N File:TS 3 AM1 EXO.LOG No edit summary current
• 16:1016:10, 21 March 2014 diff hist +31 Rep:Mod:LMB456 →QST2
• 16:0816:08, 21 March 2014 diff hist +27 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 16:0716:07, 21 March 2014 diff hist +66 Rep:Mod:LMB456 →Study the regioselectivity of the Diels Alder Reaction
• 16:0316:03, 21 March 2014 diff hist −1 Rep:Mod:LMB456 →Study the regioselectivity of the Diels Alder Reaction
• 15:5715:57, 21 March 2014 diff hist −249 Rep:Mod:LMB456 →Stuff to do
• 15:5515:55, 21 March 2014 diff hist +357 Rep:Mod:LMB456 →Stuff to do
• 15:3915:39, 21 March 2014 diff hist −1 Rep:Mod:LMB456 →Activation Energies
• 15:3815:38, 21 March 2014 diff hist −1 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 15:3615:36, 21 March 2014 diff hist 0 Rep:Mod:LMB456 →Activation Energies
• 15:3515:35, 21 March 2014 diff hist +143 Rep:Mod:LMB456 →Activation Energies
• 15:3015:30, 21 March 2014 diff hist +12 Rep:Mod:LMB456 →Activation Energies
• 15:2915:29, 21 March 2014 diff hist +962 Rep:Mod:LMB456 →Activation Energies
• 15:2215:22, 21 March 2014 diff hist +383 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 15:1615:16, 21 March 2014 diff hist +178 Rep:Mod:LMB456 →Intrinsic Reaction Coordinate
• 15:1515:15, 21 March 2014 diff hist 0 N File:Total Energy IRC Chair.PNG No edit summary current
• 15:1415:14, 21 March 2014 diff hist 0 N File:Chair TS.gif No edit summary current
• 14:2414:24, 21 March 2014 diff hist +2 Rep:Mod:LMB456 →QST2
• 14:2414:24, 21 March 2014 diff hist +22 Rep:Mod:LMB456 →Optimization using TS (Berny)
• 14:2314:23, 21 March 2014 diff hist +4 Rep:Mod:LMB456 →Optimization using TS (Berny)
• 14:2314:23, 21 March 2014 diff hist −4 Rep:Mod:LMB456 →Optimizing the "Chair" and "Boat" Transition Structures
• 14:2314:23, 21 March 2014 diff hist −1 Rep:Mod:LMB456 →Re-optimization of A2 at the B3LYP/6-31G* level
• 14:2214:22, 21 March 2014 diff hist −1 Rep:Mod:LMB456 →HF/3-21G of Anti and Gauche conformers of 1,5-hexadiene
• 13:2013:20, 21 March 2014 diff hist +50 Rep:Mod:LMB456 →Summary Table
• 13:0713:07, 21 March 2014 diff hist −494 Rep:Mod:LMB456 →QST2
• 13:0413:04, 21 March 2014 diff hist +341 Rep:Mod:LMB456 →Summary Table
• 12:5112:51, 21 March 2014 diff hist +62 Rep:Mod:LMB456 →Optimization using TS (Berny)
• 12:5012:50, 21 March 2014 diff hist −442 Rep:Mod:LMB456 →Optimization using TS (Berny)
• 12:4912:49, 21 March 2014 diff hist +14 Rep:Mod:LMB456 →Summary Table
• 12:4812:48, 21 March 2014 diff hist +18 Rep:Mod:LMB456 →Optimization using TS (Berny)
• 12:4812:48, 21 March 2014 diff hist +245 Rep:Mod:LMB456 →Optimizing the "Chair" and "Boat" Transition Structures
• 12:4312:43, 21 March 2014 diff hist 0 Rep:Mod:LMB456 →Optimization using TS (Berny)

20 March 2014

• 21:3521:35, 20 March 2014 diff hist +21 Rep:Mod:LMB456 →Possible strain seen in the endo product
• 21:3221:32, 20 March 2014 diff hist +505 Rep:Mod:LMB456 →Butadiene
• 21:3121:31, 20 March 2014 diff hist 0 File:EtheneLUMO.png uploaded a new version of "File:EtheneLUMO.png"