User contributions for Jhb06

26 February 2009

• 12:5412:54, 26 February 2009 diff hist 0 N File:Jhb diels sideon 2.jpg No edit summary current
• 12:5312:53, 26 February 2009 diff hist 0 N File:Jhb diels sideon.jpg No edit summary current
• 12:0012:00, 26 February 2009 diff hist +55 Rep:Mod:jhbp3 →a) HOMO/LUMO of butadiene

25 February 2009

• 14:2514:25, 25 February 2009 diff hist +140 Rep:Mod:jhbp3 →a) HOMO/LUMO of butadiene
• 14:2314:23, 25 February 2009 diff hist +1,117 Rep:Mod:jhbp3 →a) HOMO/LUMO of butadiene
• 14:2014:20, 25 February 2009 diff hist 0 N File:Jhb mo diagram.JPG No edit summary current
• 14:0114:01, 25 February 2009 diff hist +967 Rep:Mod:jhbp3 →g) Activation Energies
• 13:5413:54, 25 February 2009 diff hist +230 Rep:Mod:jhbp3 →g) Activation Energies
• 13:4313:43, 25 February 2009 diff hist +1,115 Rep:Mod:jhbp3 →g) Activation Energies
• 13:2013:20, 25 February 2009 diff hist +47 Rep:Mod:jhbp3 →g) Activation Energies
• 13:1413:14, 25 February 2009 diff hist +96 Rep:Mod:jhbp3 →g) Activation Energies
• 13:0613:06, 25 February 2009 diff hist +83 Rep:Mod:jhbp3 →g) Activation Energies
• 12:0712:07, 25 February 2009 diff hist −2 Rep:Mod:jhbp3 →d) B3LYP/6-31G(d)
• 12:0612:06, 25 February 2009 diff hist 0 Rep:Mod:jhbp3 →c) Improvements
• 12:0412:04, 25 February 2009 diff hist +866 Rep:Mod:jhbp3 →g) Activation Energies

24 February 2009

• 22:2822:28, 24 February 2009 diff hist +221 Rep:Mod:jhbp3 →f) IRC method
• 22:0322:03, 24 February 2009 diff hist 0 Rep:Mod:jhbp3 →f) IRC method
• 22:0222:02, 24 February 2009 diff hist +412 Rep:Mod:jhbp3 →f) IRC method
• 21:4121:41, 24 February 2009 diff hist +771 Rep:Mod:jhbp3 →Cope Rearrangement
• 21:1921:19, 24 February 2009 diff hist +1,762 Rep:Mod:jhbp3 →f) IRC method
• 21:1121:11, 24 February 2009 diff hist 0 N File:Jhb irc opt moreirc.JPG No edit summary current
• 21:0721:07, 24 February 2009 diff hist 0 N File:Jhb irc opt reopt.JPG No edit summary current
• 20:5220:52, 24 February 2009 diff hist 0 N File:Jhb irc opt.JPG No edit summary current
• 20:2120:21, 24 February 2009 diff hist +218 Rep:Mod:jhbp3 →f) IRC method
• 20:1520:15, 24 February 2009 diff hist 0 N File:Jhb Irc 50.JPG No edit summary current
• 20:0920:09, 24 February 2009 diff hist 0 N File:Jhb Irc 100.JPG No edit summary current
• 12:5012:50, 24 February 2009 diff hist +333 Rep:Mod:jhbp3 →e) QST2 method (boat)
• 12:4712:47, 24 February 2009 diff hist 0 N File:Jhb qst2 boat opt.jpg No edit summary current
• 12:4412:44, 24 February 2009 diff hist +2,006 Rep:Mod:jhbp3 →e) QST2 method (boat)
• 12:4412:44, 24 February 2009 diff hist 0 N File:Jhb qst2 boat 2.jpg No edit summary current
• 12:4312:43, 24 February 2009 diff hist 0 N File:Jhb qst2 boat.jpg No edit summary current
• 10:4110:41, 24 February 2009 diff hist +321 Rep:Mod:jhbp3 →e) QST2 method (boat)
• 10:3910:39, 24 February 2009 diff hist 0 N File:Jhb qst2 chair 2.jpg No edit summary current
• 10:3910:39, 24 February 2009 diff hist 0 N File:Jhb qst2 chair.jpg No edit summary current
• 10:3310:33, 24 February 2009 diff hist +817 Rep:Mod:jhbp3 →d) Re-optimisation (chair)
• 10:2110:21, 24 February 2009 diff hist +762 Rep:Mod:jhbp3 →d) Re-optimisation (chair)
• 10:1910:19, 24 February 2009 diff hist 0 N File:Jban ts derivative results.jpg No edit summary current

23 February 2009

• 21:1621:16, 23 February 2009 diff hist +1,094 Rep:Mod:jhbp3 →c) 'Frozen Coordinates' method (chair)
• 21:0421:04, 23 February 2009 diff hist +1,522 Rep:Mod:jhbp3 →b) Initial Transition State Guess (chair)
• 21:0021:00, 23 February 2009 diff hist 0 N File:Jban ts guess ir neg.jpg No edit summary current
• 20:4020:40, 23 February 2009 diff hist 0 N File:Jban ts guess.jpg No edit summary current
• 20:3920:39, 23 February 2009 diff hist +216 Rep:Mod:jhbp3 →a) Optimisation of the allyl unit
• 19:3319:33, 23 February 2009 diff hist 0 N File:JBAN CHAIR TS GUESS OPTFREQ.LOG No edit summary current
• 13:0013:00, 23 February 2009 diff hist +121 Rep:Mod:jhbp3 →Diels-Aler [4+2] cycloaddition
• 13:0013:00, 23 February 2009 diff hist 0 N File:JhbLumobutadiene.jpg No edit summary current
• 12:5912:59, 23 February 2009 diff hist 0 N File:JhbHomobutadiene.jpg No edit summary current

22 February 2009

• 22:4322:43, 22 February 2009 diff hist +107 Rep:Mod:jhbp3 →a) Optimisation of the allyl unit
• 22:3322:33, 22 February 2009 diff hist +236 Rep:Mod:jhbp3 →Optimising the Boat and Chair Transition Structures
• 22:2822:28, 22 February 2009 diff hist 0 N File:Jhb allyl.JPG No edit summary current
• 21:4721:47, 22 February 2009 diff hist +228 Rep:Mod:jhbp3 →f) Thermochemistry