User contributions for Mkn112

20 November 2015

• 00:5400:54, 20 November 2015 diff hist +67 Rep:Mod:transstates mkn112 →Conclusions
• 00:5200:52, 20 November 2015 diff hist −5 Rep:Mod:transstates mkn112 No edit summary
• 00:5000:50, 20 November 2015 diff hist −21 Rep:Mod:transstates mkn112 →Chair optimisation by computing the force constant at the beginning of the calculation
• 00:4900:49, 20 November 2015 diff hist +8 Rep:Mod:transstates mkn112 →Boat optimisation using QST2 and QST3
• 00:4900:49, 20 November 2015 diff hist −23 Rep:Mod:transstates mkn112 →Intrinsic Reaction Coordinate (IRC) calculation
• 00:4800:48, 20 November 2015 diff hist −2 Rep:Mod:transstates mkn112 →The activation energies of the structures
• 00:4100:41, 20 November 2015 diff hist −1 Rep:Mod:transstates mkn112 No edit summary

19 November 2015

• 17:2217:22, 19 November 2015 diff hist −18 Rep:Mod:transstates mkn112 →Conclusions
• 17:2017:20, 19 November 2015 diff hist +9 Rep:Mod:transstates mkn112 →Exercise: The Diels-Alder Cycloaddition
• 17:0217:02, 19 November 2015 diff hist −67 Rep:Mod:transstates mkn112 →The activation energies of the structures
• 16:5816:58, 19 November 2015 diff hist −232 Rep:Mod:transstates mkn112 →Intrinsic Reaction Coordinate (IRC) calculation
• 16:5416:54, 19 November 2015 diff hist −1 Rep:Mod:transstates mkn112 →Boat optimisation using QST2 and QST3
• 16:5016:50, 19 November 2015 diff hist −16 Rep:Mod:transstates mkn112 No edit summary
• 16:2916:29, 19 November 2015 diff hist +28 Rep:Mod:transstates mkn112 No edit summary
• 15:2615:26, 19 November 2015 diff hist 0 Rep:HOMO and LUMO of endo and exo transition states No edit summary
• 15:0215:02, 19 November 2015 diff hist +5 Rep:Mod:transstates mkn112 No edit summary

18 November 2015

• 17:4017:40, 18 November 2015 diff hist +108 Rep:Mod:transstates mkn112 →References
• 17:4017:40, 18 November 2015 diff hist −287 Rep:Mod:transstates mkn112 →IRC pathawy of the reaction
• 17:3817:38, 18 November 2015 diff hist +1 Rep:Mod:transstates mkn112 →Comparsion of MO geometries, activation energies and stabilities of exo and endo products
• 17:3717:37, 18 November 2015 diff hist +97 Rep:Mod:transstates mkn112 →References
• 17:3717:37, 18 November 2015 diff hist +25 Rep:Mod:transstates mkn112 →Comparsion of MO geometries, activation energies and stabilities of exo and endo products
• 17:3517:35, 18 November 2015 diff hist +31 Rep:Mod:transstates mkn112 →References
• 17:3017:30, 18 November 2015 diff hist −7 Rep:Mod:transstates mkn112 →IRC pathawy of the reaction
• 17:2817:28, 18 November 2015 diff hist +223 Rep:Mod:transstates mkn112 →References
• 17:2717:27, 18 November 2015 diff hist −46 Rep:Mod:transstates mkn112 →The reaction of cis-butadiene with ethene
• 17:2617:26, 18 November 2015 diff hist +207 Rep:Mod:transstates mkn112 →References
• 17:2517:25, 18 November 2015 diff hist +12 Rep:Mod:transstates mkn112 →Exercise: The Diels-Alder Cycloaddition
• 17:1917:19, 18 November 2015 diff hist −2 Rep:Mod:transstates mkn112 →References
• 17:1817:18, 18 November 2015 diff hist +144 Rep:Mod:transstates mkn112 →References
• 17:1617:16, 18 November 2015 diff hist −320 Rep:Mod:transstates mkn112 →The activation energies of the structures
• 17:1417:14, 18 November 2015 diff hist −1 Rep:Mod:transstates mkn112 →References
• 17:1417:14, 18 November 2015 diff hist +183 Rep:Mod:transstates mkn112 →References
• 17:1217:12, 18 November 2015 diff hist −29 Rep:Mod:transstates mkn112 →Frequency at 298K
• 17:1117:11, 18 November 2015 diff hist −38 Rep:Mod:transstates mkn112 →Anti2 conformer and its re-optimisation
• 17:1017:10, 18 November 2015 diff hist 0 Rep:Mod:transstates mkn112 →References
• 17:1017:10, 18 November 2015 diff hist +154 Rep:Mod:transstates mkn112 →References
• 17:0817:08, 18 November 2015 diff hist −68 Rep:Mod:transstates mkn112 →Lowest energy conformer
• 17:0717:07, 18 November 2015 diff hist 0 Rep:Mod:transstates mkn112 →Tutorial: The Cope Rearrangement
• 17:0717:07, 18 November 2015 diff hist +237 Rep:Mod:transstates mkn112 No edit summary
• 17:0317:03, 18 November 2015 diff hist +2 Rep:Mod:transstates mkn112 No edit summary
• 17:0217:02, 18 November 2015 diff hist −83 Rep:Mod:transstates mkn112 No edit summary
• 16:5816:58, 18 November 2015 diff hist −7 Rep:Mod:transstates mkn112 →References
• 16:5816:58, 18 November 2015 diff hist +178 Rep:Mod:transstates mkn112 No edit summary
• 16:5016:50, 18 November 2015 diff hist +1 Rep:Mod:transstates mkn112 No edit summary
• 16:5016:50, 18 November 2015 diff hist +132 Rep:Mod:transstates mkn112 No edit summary
• 16:4916:49, 18 November 2015 diff hist −4 Rep:Mod:transstates mkn112 logfiles →Exercise: The Diels-Alder Cycloaddition
• 16:4916:49, 18 November 2015 diff hist +679 Rep:Mod:transstates mkn112 logfiles →Exercise: The Diels-Alder Cycloaddition
• 16:4816:48, 18 November 2015 diff hist 0 N File:DA TS ENDO FREQ IRC.LOG No edit summary current
• 16:4816:48, 18 November 2015 diff hist 0 N File:DA TS EXO FREQ IRC.LOG No edit summary current
• 16:4716:47, 18 November 2015 diff hist 0 N File:DA TS EXO.LOG No edit summary current