User contributions for Mh2710

20 March 2014

• 11:5111:51, 20 March 2014 diff hist −58,451 Rep:Mod:mh2710tata2 Blanked the page

30 January 2014

• 23:1423:14, 30 January 2014 diff hist −20,954 Rep:Mod:qwt11 →Analysis of the properties of the synthesised alkene epoxides
• 23:1023:10, 30 January 2014 diff hist −1,604 Rep:Mod:qwt11 →Spectroscopic Simulation using Quantum Mechanics
• 23:0923:09, 30 January 2014 diff hist −13,368 Rep:Mod:qwt11 →Conformational analysis using Molecular Mechanics

15 March 2013

• 17:0017:00, 15 March 2013 diff hist −510 Rep:Mod:mh2710tata2 →(a) Optimisation of guess transition state
• 16:5916:59, 15 March 2013 diff hist −339 Rep:Mod:mh2710tata2 →Reoptimisation of boat transition state
• 16:5916:59, 15 March 2013 diff hist −340 Rep:Mod:mh2710tata2 →Reoptimisation of chair transition state
• 16:5816:58, 15 March 2013 diff hist −227 Rep:Mod:mh2710tata2 →IRC analysis of optimised boat transition state
• 16:5816:58, 15 March 2013 diff hist −571 Rep:Mod:mh2710tata2 →IRC analysis of optimised chair transition state
• 16:5716:57, 15 March 2013 diff hist −934 Rep:Mod:mh2710tata2 →Second optimisation from modified reactant and product
• 16:5616:56, 15 March 2013 diff hist −85 Rep:Mod:mh2710tata2 →First optimisation from optimised anti2 1,5-hexadiene
• 16:5416:54, 15 March 2013 diff hist −37 Rep:Mod:mh2710tata2 →(d) Reoptimisation of chair transition state with unfrozen coordinates
• 16:5116:51, 15 March 2013 diff hist −212 Rep:Mod:mh2710tata2 →(d) Reoptimisation of chair transition state with unfrozen coordinates
• 16:5016:50, 15 March 2013 diff hist −265 Rep:Mod:mh2710tata2 →(c) Optimisation of chair transition state using frozen coordinate method
• 16:4716:47, 15 March 2013 diff hist +123 Rep:Mod:mh2710tata2 →Discussion
• 16:4316:43, 15 March 2013 diff hist +437 Rep:Mod:mh2710tata2 →Discussion
• 16:2516:25, 15 March 2013 diff hist −324 Rep:Mod:mh2710tata2 →(b) Optimisation of chair transition state by computing force constants
• 16:1316:13, 15 March 2013 diff hist −125 Rep:Mod:mh2710tata2 →(a) Optimisation of allyl fragment
• 16:1016:10, 15 March 2013 diff hist −73 Rep:Mod:mh2710tata2 →(f) Reoptimisation of anti2 conformer using B3LYP/6-31G(d)
• 16:0416:04, 15 March 2013 diff hist +25 Rep:Mod:mh2710tata2 →Optimising the Exo and Endo Transition Structures
• 15:5915:59, 15 March 2013 diff hist 0 Rep:Mod:mh2710tata2 →(a) Optimisation of guess transition state
• 15:4515:45, 15 March 2013 diff hist +309 Rep:Mod:mh2710tata2 →Discussion
• 15:3215:32, 15 March 2013 diff hist +624 Rep:Mod:mh2710tata2 →Discussion
• 15:3115:31, 15 March 2013 diff hist +25 Rep:Mod:mh2710tata2 →Optimising the Transition Structure
• 15:3015:30, 15 March 2013 diff hist −16,731 Rep:Mod:mh2710tata2 →(c) Reoptimisation of transition state using B3LYP/6-31G(d)
• 15:2815:28, 15 March 2013 diff hist 0 Rep:Mod:mh2710tata2 →(a) Optimisation of guess transition state
• 15:2415:24, 15 March 2013 diff hist −779 Rep:Mod:mh2710tata2 →Comparison of 3-21G and 6-31G(d) optimised reactant and transition state structures
• 14:4914:49, 15 March 2013 diff hist 0 Rep:Mod:mh2710tata2 →Comparison of 3-21G and 6-31G(d) optimised reactant and transition state structures
• 14:0114:01, 15 March 2013 diff hist 0 Rep:Mod:mh2710tata2 →Comparison of 3-21G and 6-31G(d) optimised reactant and transition state structures
• 13:4813:48, 15 March 2013 diff hist +3,753 Rep:Mod:mh2710tata2 →qqqq
• 13:4513:45, 15 March 2013 diff hist +16 Rep:Mod:mh2710tata2 →(g) Reoptimisation of chair and boat transition states using B3LYP/6-31G(d)
• 13:4313:43, 15 March 2013 diff hist +1 Rep:Mod:mh2710tata2 →= Questions
• 13:4213:42, 15 March 2013 diff hist +1 Rep:Mod:mh2710tata2 →Optimising the "Chair" and "Boat" Transition Structures
• 13:4013:40, 15 March 2013 diff hist +1 Rep:Mod:mh2710tata2 →= Questions
• 13:3913:39, 15 March 2013 diff hist +603 Rep:Mod:mh2710tata2 →(f) IRC analysis of optimised chair and boat transition states
• 13:0113:01, 15 March 2013 diff hist +38 Rep:Mod:mh2710tata2 →Frequency analysis of HF/3-21G optimised anti2 structure
• 12:5912:59, 15 March 2013 diff hist +1 Rep:Mod:mh2710tata2 →(c) Optimisation of lowest energy conformation of 1,5-hexadiene
• 12:5912:59, 15 March 2013 diff hist 0 Rep:Mod:mh2710tata2 →(c) Optimisation of lowest energy conformation of 1,5-hexadiene
• 12:5812:58, 15 March 2013 diff hist +438 Rep:Mod:mh2710tata2 →(b) Optimisation of 1,5-hexadiene with an "gauche" central linkage
• 12:4312:43, 15 March 2013 diff hist +165 Rep:Mod:mh2710tata2 →Frequency analysis of B3LYP/6-31G(d) optimised anti2 structure
• 12:3312:33, 15 March 2013 diff hist −202 Rep:Mod:mh2710tata2 →(g) Frequency analysis of optimised anti2 structure
• 12:1412:14, 15 March 2013 diff hist +23 Rep:Mod:mh2710tata2 →(f) Reoptimisation of anti2 conformer using B3LYP/6-31G(d)

14 March 2013

• 21:5721:57, 14 March 2013 diff hist +4 Rep:Mod:mh2710tata2 →(f) Reoptimisation of anti2 conformer using B3LYP/6-31G(d)
• 21:2221:22, 14 March 2013 diff hist +25 Rep:Mod:mh2710tata2 →(e) Optimisation of anti2 conformer using HF/3-21G
• 20:3520:35, 14 March 2013 diff hist +4 Rep:Mod:mh2710tata2 →(c) HOMO visialisation of exo and endo transition state
• 20:3520:35, 14 March 2013 diff hist +49 Rep:Mod:mh2710tata2 →(c) HOMO visialisation of exo and endo transition state
• 20:3420:34, 14 March 2013 diff hist 0 N File:Mh-endo-transition-opti-HOMO.PNG No edit summary current
• 20:3220:32, 14 March 2013 diff hist 0 N File:Mh-exo-transition-opti-HOMO.PNG No edit summary current
• 20:3120:31, 14 March 2013 diff hist +325 Rep:Mod:mh2710tata2 →(c) HOMO visialisation of exo and endo transition state
• 20:3020:30, 14 March 2013 diff hist +68 Rep:Mod:mh2710tata2 →Optimising the Exo and Endo Transition Structures