User contributions for Ri3717

23 May 2019

• 14:3614:36, 23 May 2019 diff hist +2,143 MRD:ri3717 summer 2019 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 13:4513:45, 23 May 2019 diff hist 0 N File:Screen Shot 2019-05-23 at 14.38.15.png No edit summary current
• 13:4413:44, 23 May 2019 diff hist 0 N File:Screen Shot 2019-05-23 at 14.39.12.png No edit summary current
• 13:4313:43, 23 May 2019 diff hist 0 N File:Screen Shot 2019-05-23 at 14.40.57.png No edit summary current
• 13:4213:42, 23 May 2019 diff hist 0 N File:Screen Shot 2019-05-23 at 14.41.03.png No edit summary current
• 13:1713:17, 23 May 2019 diff hist −222 MRD:ri3717 summer 2019 →Report your best estimate of the transition state position (rts) for trajectories from r1 = r2 and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory. Tag: Visual edit
• 13:1613:16, 23 May 2019 diff hist +105 MRD:ri3717 summer 2019 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 13:0813:08, 23 May 2019 diff hist +373 MRD:ri3717 summer 2019 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? Tag: Visual edit
• 11:1411:14, 23 May 2019 diff hist +718 MRD:ri3717 summer 2019 →Complete the table below by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table. Tag: Visual edit
• 10:2310:23, 23 May 2019 diff hist −2 MRD:ri3717 summer 2019 No edit summary
• 10:2210:22, 23 May 2019 diff hist +20 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit

21 May 2019

• 16:0316:03, 21 May 2019 diff hist +1,348 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:5915:59, 21 May 2019 diff hist −1,343 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit

10 May 2019

• 16:3416:34, 10 May 2019 diff hist +168 Rep:Mod:Inorganic ri3717 summer 2019 →Mini project: Ionic liquids
• 16:2716:27, 10 May 2019 diff hist −53 Rep:Mod:Inorganic ri3717 summer 2019 →NI3 optimisation (GEN)
• 16:2416:24, 10 May 2019 diff hist +2 Rep:Mod:Inorganic ri3717 summer 2019 →BH3 optimisation (6-31G)
• 16:2316:23, 10 May 2019 diff hist −1 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 16:2116:21, 10 May 2019 diff hist 0 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:5915:59, 10 May 2019 diff hist −42 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:5915:59, 10 May 2019 diff hist +62 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:4715:47, 10 May 2019 diff hist −73 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:4415:44, 10 May 2019 diff hist +7 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:4215:42, 10 May 2019 diff hist +587 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 15:4215:42, 10 May 2019 diff hist 0 N File:RI3717 NI3 FREQ.LOG No edit summary current
• 15:3915:39, 10 May 2019 diff hist −149 Rep:Mod:Inorganic ri3717 summer 2019 →BH3 optimisation (3-21G) Tag: Visual edit
• 15:3315:33, 10 May 2019 diff hist +194 Rep:Mod:Inorganic ri3717 summer 2019 →Mini project: Ionic liquids Tag: Visual edit
• 15:3115:31, 10 May 2019 diff hist 0 N File:Ri3717Charge distribution, p.PNG No edit summary current
• 15:3115:31, 10 May 2019 diff hist 0 N File:Ri3717Charge distribution, n.PNG No edit summary current
• 15:2815:28, 10 May 2019 diff hist +9 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:2615:26, 10 May 2019 diff hist +208 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:2615:26, 10 May 2019 diff hist 0 N File:Ri3717im20.jpg No edit summary current
• 15:2515:25, 10 May 2019 diff hist 0 N File:Ri3717im17.jpg No edit summary current
• 15:2315:23, 10 May 2019 diff hist 0 N File:Ri3717im16.jpg No edit summary current
• 15:2015:20, 10 May 2019 diff hist +194 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:1915:19, 10 May 2019 diff hist 0 N File:Ri3717MO16.PNG No edit summary current
• 15:1915:19, 10 May 2019 diff hist 0 N File:Ri3717MO17.PNG No edit summary current
• 15:1815:18, 10 May 2019 diff hist 0 N File:Ri3717MO20.PNG No edit summary current
• 15:0515:05, 10 May 2019 diff hist +607 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 14:4314:43, 10 May 2019 diff hist +214 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 13:3113:31, 10 May 2019 diff hist −1 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 13:2613:26, 10 May 2019 diff hist +19 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 13:1713:17, 10 May 2019 diff hist +662 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 12:4412:44, 10 May 2019 diff hist +472 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary
• 12:4212:42, 10 May 2019 diff hist +391 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 12:3912:39, 10 May 2019 diff hist 0 N File:Ri3717 PCH34+ 6-31G summary.PNG No edit summary current
• 12:3812:38, 10 May 2019 diff hist 0 N File:Ri3717 NCH34+ 6-31G summary.PNG No edit summary current
• 09:3509:35, 10 May 2019 diff hist +1,148 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 09:1309:13, 10 May 2019 diff hist +692 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit

9 May 2019

• 21:5021:50, 9 May 2019 diff hist +146 Rep:Mod:Inorganic ri3717 summer 2019 No edit summary Tag: Visual edit
• 21:4221:42, 9 May 2019 diff hist 0 N File:Ri3717Doc1.jpg No edit summary current