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User contributions for Yls15

Results for Yls15 talk block log uploads logs

A user with 163 edits. Account created on 22 February 2016.

13:0613:06, 12 May 2017 diff hist +2 MRD:YLS15 →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
13:0613:06, 12 May 2017 diff hist +17 MRD:YLS15 →Report the activation energy for both reactions. Tag: Visual edit
13:0413:04, 12 May 2017 diff hist +326 MRD:YLS15 →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
12:5212:52, 12 May 2017 diff hist +424 MRD:YLS15 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally? Tag: Visual edit
12:4512:45, 12 May 2017 diff hist +24 MRD:YLS15 →Locate the approximate position of the transition state.
12:4412:44, 12 May 2017 diff hist +41 MRD:YLS15 →Locate the approximate position of the transition state.
12:4312:43, 12 May 2017 diff hist −2 MRD:YLS15 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” screenshot for a relevant trajectory.
12:4312:43, 12 May 2017 diff hist +84 MRD:YLS15 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” screenshot for a relevant trajectory.
12:4212:42, 12 May 2017 diff hist +76 MRD:YLS15 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” screenshot for a relevant trajectory.
12:4112:41, 12 May 2017 diff hist −2 MRD:YLS15 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” screenshot for a relevant trajectory. Tag: Visual edit
12:4012:40, 12 May 2017 diff hist +41 MRD:YLS15 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” screenshot for a relevant trajectory.
12:3812:38, 12 May 2017 diff hist +38 MRD:YLS15 →Locate the approximate position of the transition state.
12:3812:38, 12 May 2017 diff hist 0 N File:Yls158.PNG No edit summary current
12:3712:37, 12 May 2017 diff hist +696 MRD:YLS15 →Exercise 2: F - H - H system
12:3612:36, 12 May 2017 diff hist +45 MRD:YLS15 →Exercise 2: F - H - H system
12:3412:34, 12 May 2017 diff hist +604 MRD:YLS15 →Exercise 2: F - H - H system
12:3212:32, 12 May 2017 diff hist −1 MRD:YLS15 →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
12:3112:31, 12 May 2017 diff hist −177 MRD:YLS15 No edit summary
12:3012:30, 12 May 2017 diff hist +442 MRD:YLS15 No edit summary
12:2912:29, 12 May 2017 diff hist +212 MRD:YLS15 No edit summary
12:2812:28, 12 May 2017 diff hist +1,580 MRD:YLS15 No edit summary
12:2312:23, 12 May 2017 diff hist 0 N File:Yls157.PNG No edit summary current
12:2312:23, 12 May 2017 diff hist 0 N File:Yls156.PNG No edit summary current
12:2312:23, 12 May 2017 diff hist 0 N File:Yls155.PNG No edit summary current
12:2212:22, 12 May 2017 diff hist 0 N File:Yls154.PNG No edit summary current
12:2212:22, 12 May 2017 diff hist 0 N File:Yls153.PNG No edit summary current
12:1612:16, 12 May 2017 diff hist 0 N File:Yls152.PNG No edit summary current
12:1312:13, 12 May 2017 diff hist +28 MRD:YLS15 No edit summary
12:1312:13, 12 May 2017 diff hist 0 N File:Yls151.PNG No edit summary current
12:0812:08, 12 May 2017 diff hist +68 MRD:YLS15 No edit summary
12:0612:06, 12 May 2017 diff hist +55 MRD:YLS15 No edit summary
12:0512:05, 12 May 2017 diff hist +1,434 N MRD:YLS15 Created page with "== Exercise 1: H + H<sub>2</sub> system == ===What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly, exp..."

15:4115:41, 26 February 2016 diff hist 0 Rep:Mod:YLS15 No edit summary
15:3515:35, 26 February 2016 diff hist +476 Rep:Mod:YLS15 →Comparison with literature values
15:2315:23, 26 February 2016 diff hist +103 Rep:Mod:YLS15 →Comparison with literature values
15:1615:16, 26 February 2016 diff hist +421 Rep:Mod:YLS15 No edit summary

16:4616:46, 25 February 2016 diff hist +190 Rep:Mod:YLS15 →Gaussian Calculation Summary
16:4616:46, 25 February 2016 diff hist +189 Rep:Mod:YLS15 →Nitrogen, N2
16:3916:39, 25 February 2016 diff hist 0 Rep:Mod:YLS15 →Charge Distribution
16:3916:39, 25 February 2016 diff hist +92 Rep:Mod:YLS15 →Charge Distribution
16:3916:39, 25 February 2016 diff hist +90 Rep:Mod:YLS15 →Charge Distribution
16:3716:37, 25 February 2016 diff hist +37 Rep:Mod:YLS15 →Molecular Orbital
16:3516:35, 25 February 2016 diff hist +45 Rep:Mod:YLS15 →Molecular Orbital
16:3316:33, 25 February 2016 diff hist +947 Rep:Mod:YLS15 →Molecular Orbital
16:1516:15, 25 February 2016 diff hist +1 Rep:Mod:YLS15 →Charge Distribution
16:1516:15, 25 February 2016 diff hist +355 Rep:Mod:YLS15 →Molecular Orbital
16:1316:13, 25 February 2016 diff hist +154 Rep:Mod:YLS15 →Methane, CH4
16:1216:12, 25 February 2016 diff hist 0 N File:Yls 15 MO 6.PNG No edit summary current
16:1216:12, 25 February 2016 diff hist 0 N File:Yls 15 MO 5.PNG No edit summary current
16:1216:12, 25 February 2016 diff hist 0 N File:Yls 15 MO 4.PNG No edit summary current

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