User contributions for Hw2413
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19 February 2016
- 16:3016:30, 19 February 2016 diff hist −1 Rep:Mod:MgO Hayley Weir 2413 →Structure MgO
- 16:3016:30, 19 February 2016 diff hist +136 Rep:Mod:MgO Hayley Weir 2413 →Structure MgO
- 16:2616:26, 19 February 2016 diff hist −21 Rep:Mod:MgO Hayley Weir 2413 →Structure MgO
- 16:1716:17, 19 February 2016 diff hist 0 N File:DOS 1x1x1 300 K copy.log No edit summary current
- 16:1516:15, 19 February 2016 diff hist +391 Rep:Mod:MgO Hayley Weir 2413 No edit summary
- 15:5815:58, 19 February 2016 diff hist +37 Rep:Mod:MgO Hayley Weir 2413 No edit summary Tag: Visual edit: Switched
- 15:5615:56, 19 February 2016 diff hist −33 Rep:Mod:MgO Hayley Weir 2413 No edit summary
- 15:5415:54, 19 February 2016 diff hist 0 N File:Prim.png No edit summary current
- 15:5415:54, 19 February 2016 diff hist 0 N File:Screenshot.png No edit summary
- 15:5315:53, 19 February 2016 diff hist +805 Rep:Mod:MgO Hayley Weir 2413 No edit summary
16 February 2016
- 16:4416:44, 16 February 2016 diff hist +98 Rep:Mod:MgO Hayley Weir 2413 No edit summary Tag: Visual edit: Switched
- 16:4016:40, 16 February 2016 diff hist 0 N File:Phono dispersion MgO.png No edit summary current
- 16:4016:40, 16 February 2016 diff hist +470 N Rep:Mod:MgO Hayley Weir 2413 Created page with "== An Initial Calculation on MgO == compute the energy per unit cell of MgO. ionic.lib selected - models Mg2+, o2- with buckingham forces single point calculation run. Log..." Tag: Visual edit: Switched
4 December 2015
- 20:0820:08, 4 December 2015 diff hist +224 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 17:2717:27, 4 December 2015 diff hist +185 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 17:1917:19, 4 December 2015 diff hist −1 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 17:1717:17, 4 December 2015 diff hist +2 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 17:1617:16, 4 December 2015 diff hist +1,041 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:5616:56, 4 December 2015 diff hist +68 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:5416:54, 4 December 2015 diff hist +1 Rep:Mod:Hayley Weir Transition states and reactivity HOMO ENDO EXO No edit summary
- 16:5316:53, 4 December 2015 diff hist 0 Rep:Mod:Hayley Weir Transition states and reactivity HOMO ENDO EXO No edit summary
- 16:5216:52, 4 December 2015 diff hist −1 Rep:Mod:Hayley Weir Transition states and reactivity HOMO ENDO EXO No edit summary
- 16:5116:51, 4 December 2015 diff hist −14 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:2516:25, 4 December 2015 diff hist +100 Rep:Mod:Hayley Weir Transition states and reactivity →Conclusion
- 16:2016:20, 4 December 2015 diff hist +2 Rep:Mod:Hayley Weir Transition states and reactivity →Further Discussion
- 16:1916:19, 4 December 2015 diff hist −1 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:1916:19, 4 December 2015 diff hist 0 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:1816:18, 4 December 2015 diff hist −63 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:1716:17, 4 December 2015 diff hist +34 Rep:Mod:Hayley Weir Transition states and reactivity →ethylene + cis butadiene transition structure
- 16:0916:09, 4 December 2015 diff hist −14 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 16:0416:04, 4 December 2015 diff hist 0 Rep:Mod:Hayley Weir Transition states and reactivity →iii) Studying regioselectivity of the Diels Alder Reaction
- 15:5915:59, 4 December 2015 diff hist +6 Rep:Mod:Hayley Weir Transition states and reactivity →ii) Optimization of transition state
- 15:5715:57, 4 December 2015 diff hist +1 Rep:Mod:Hayley Weir Transition states and reactivity →g) Frequency analysis of anti2
- 15:5615:56, 4 December 2015 diff hist −7 Rep:Mod:Hayley Weir Transition states and reactivity →g) Frequency analysis of anti2
- 15:5515:55, 4 December 2015 diff hist +13 Rep:Mod:Hayley Weir Transition states and reactivity →f) Reoptimization of anti2
- 15:5015:50, 4 December 2015 diff hist −31 Rep:Mod:Hayley Weir Transition states and reactivity →g) Calculation of Activation Energies
- 15:4815:48, 4 December 2015 diff hist +54 Rep:Mod:Hayley Weir Transition states and reactivity →g) Calculation of Activation Energies
- 15:4615:46, 4 December 2015 diff hist +20 Rep:Mod:Hayley Weir Transition states and reactivity →g) Calculation of Activation Energies
- 15:4315:43, 4 December 2015 diff hist +26 Rep:Mod:Hayley Weir Transition states and reactivity →e) Optimization of boat transition state using QST2 method
- 15:4115:41, 4 December 2015 diff hist 0 Rep:Mod:Hayley Weir Transition states and reactivity →e) Optimization of boat transition state using QST2 method
- 15:3815:38, 4 December 2015 diff hist +31 Rep:Mod:Hayley Weir Transition states and reactivity →c) Optimization of chair TS using frozen coordinate method
- 15:3615:36, 4 December 2015 diff hist −8 Rep:Mod:Hayley Weir Transition states and reactivity →b) Optimization of chair TS
- 15:3415:34, 4 December 2015 diff hist −1 Rep:Mod:Hayley Weir Transition states and reactivity →Optimizing the "Chair" and "Boat" Transition Structures
- 15:3115:31, 4 December 2015 diff hist 0 Rep:Mod:Hayley Weir Transition states and reactivity →Optimizing the Reactants and Products
- 15:3015:30, 4 December 2015 diff hist −18 Rep:Mod:Hayley Weir Transition states and reactivity →Optimizing the Reactants and Products
- 15:2215:22, 4 December 2015 diff hist +42 Rep:Mod:Hayley Weir Transition states and reactivity →f) Reoptimization of anti2
- 15:1915:19, 4 December 2015 diff hist −4 Rep:Mod:Hayley Weir Transition states and reactivity →f) Reoptimization of anti2
- 15:1715:17, 4 December 2015 diff hist +44 Rep:Mod:Hayley Weir Transition states and reactivity →Anti1 (Predicted lowest energy conformer)
- 15:1615:16, 4 December 2015 diff hist +74 Rep:Mod:Hayley Weir Transition states and reactivity →Computational Methods
- 15:1415:14, 4 December 2015 diff hist +1 Rep:Mod:Hayley Weir Transition states and reactivity →Computational Methods