Jump to content

User contributions for Jx3515

Results for Jx3515 talk block log uploads logs

A user with 214 edits. Account created on 14 March 2016.

23:3723:37, 7 February 2018 diff hist +302 Rep:Mod:TS jx3515 →Frontier Molecular Orbitals
17:2017:20, 7 February 2018 diff hist +996 Rep:Mod:TS jx3515 →Exercise 1
16:4716:47, 7 February 2018 diff hist +620 Rep:Mod:TS jx3515 →Exercise 1
16:3916:39, 7 February 2018 diff hist 0 N File:Jx3515 E1 CYCLOHEXENE TS-MO PM6 2.LOG No edit summary current
16:1116:11, 7 February 2018 diff hist +891 Rep:Mod:TS jx3515 →Exercise 1
16:0316:03, 7 February 2018 diff hist 0 N File:Jx3515 E1 ethene opt-frq-MO PM6.log No edit summary current
16:0016:00, 7 February 2018 diff hist +28 Rep:Mod:TS jx3515 →Exercise 1
15:4015:40, 7 February 2018 diff hist +276 Rep:Mod:TS jx3515 No edit summary Tag: Visual edit: Switched
15:0515:05, 7 February 2018 diff hist 0 N File:Jx3515 E1 CIS-BUTADIENE OPT-FRQ-MO PM6 2.LOG No edit summary current
01:0901:09, 7 February 2018 diff hist 0 Rep:Mod:TS jx3515 No edit summary
01:0601:06, 7 February 2018 diff hist +502 Rep:Mod:TS jx3515 →Potential Energy Surface (PES) Tag: Visual edit

17:2717:27, 6 February 2018 diff hist +806 Rep:Mod:TS jx3515 No edit summary Tag: Visual edit
17:1117:11, 6 February 2018 diff hist +14 m Rep:Mod:TS jx3515 →Minimum and Transition State Tag: Visual edit
17:0517:05, 6 February 2018 diff hist +178 Rep:Mod:TS jx3515 No edit summary Tag: Visual edit: Switched
17:0217:02, 6 February 2018 diff hist 0 N File:Saddle point jx3515.png No edit summary current
16:5816:58, 6 February 2018 diff hist 0 N File:PES jx3515.gif No edit summary current
16:5416:54, 6 February 2018 diff hist +1,430 Rep:Mod:TS jx3515 →Minimum and Transition State
16:1716:17, 6 February 2018 diff hist +3,510 Rep:Mod:TS jx3515 No edit summary Tag: Visual edit: Switched

18:2718:27, 5 February 2018 diff hist +18 N Rep:Mod:TS jx3515 Created page with "== Introduction ==" Tag: Visual edit

16:5816:58, 5 May 2017 diff hist +1,444 MRD:jx3515 →Locate the approximate position of the transition state. current Tag: Visual edit
16:2416:24, 5 May 2017 diff hist +1,759 MRD:jx3515 →Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved? Tag: Visual edit
16:2116:21, 5 May 2017 diff hist 0 N File:MRD-jx3515-HF-test1-surface.PNG No edit summary current
16:1316:13, 5 May 2017 diff hist 0 N File:MRD-jx3515-HF-energy1.png No edit summary current
15:2315:23, 5 May 2017 diff hist +241 MRD:jx3515 →Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved? Tag: Visual edit
15:2115:21, 5 May 2017 diff hist 0 N File:MRD-jx3515-HF-potential.png No edit summary current
15:1515:15, 5 May 2017 diff hist 0 N File:MRD-jx3515-rate-equation.svg No edit summary current
15:1215:12, 5 May 2017 diff hist +905 MRD:jx3515 →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
14:1214:12, 5 May 2017 diff hist −30 MRD:jx3515 →Comment on how the mep and the trajectory you just calculated differ.
14:1114:11, 5 May 2017 diff hist +756 MRD:jx3515 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” screenshot for a relevant trajectory. Tag: Visual edit
13:4513:45, 5 May 2017 diff hist +1,453 MRD:jx3515 →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface. Tag: Visual edit
13:4313:43, 5 May 2017 diff hist 0 N File:MRD-jx3515-H2-initial3.png No edit summary current
13:2713:27, 5 May 2017 diff hist 0 N File:MRD-jx3515-H2-initial-minimum.png No edit summary current
13:2513:25, 5 May 2017 diff hist 0 N File:MRD-jx3515-H2-initial2.png No edit summary current
13:2313:23, 5 May 2017 diff hist 0 N File:MRD-jx3515-H2-initial.png No edit summary current
13:1513:15, 5 May 2017 diff hist −161 MRD:jx3515 No edit summary
12:5912:59, 5 May 2017 diff hist +1,831 MRD:jx3515 →Exercise 1 Tag: Visual edit
11:0711:07, 5 May 2017 diff hist 0 N File:MRD-jx3515-HF-ts2.PNG No edit summary current
10:4510:45, 5 May 2017 diff hist 0 N File:MRD-jx3515-HF-ts.PNG No edit summary current

23:0123:01, 4 May 2017 diff hist +67 MRD:jx3515 →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface. Tag: Visual edit
22:2522:25, 4 May 2017 diff hist +1,070 MRD:jx3515 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
21:4521:45, 4 May 2017 diff hist 0 N File:MRD-jx3515-Reaction-test5.PNG No edit summary current
21:4521:45, 4 May 2017 diff hist 0 N File:MRD-jx3515-Reaction-test4.PNG No edit summary current
21:4421:44, 4 May 2017 diff hist 0 N File:MRD-jx3515-Reaction-test3.PNG No edit summary current
21:4421:44, 4 May 2017 diff hist 0 N File:MRD-jx3515-Reaction-test2.PNG No edit summary current
21:4321:43, 4 May 2017 diff hist 0 N File:MRD-jx3515-Reaction-test1.PNG No edit summary current
21:4121:41, 4 May 2017 diff hist +46 MRD:jx3515 No edit summary
21:3821:38, 4 May 2017 diff hist −8 MRD:jx3515 →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
21:3521:35, 4 May 2017 diff hist −17 MRD:jx3515 No edit summary
21:3521:35, 4 May 2017 diff hist +31 MRD:jx3515 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” screenshot for a relevant trajectory. Tag: Visual edit
21:3421:34, 4 May 2017 diff hist −28 MRD:jx3515 No edit summary

Retrieved from "https://chemwiki.ch.ic.ac.uk/wiki/Special:Contributions/Jx3515"