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User contributions for Dz417

Results for Dz417 talk block log uploads logs

A user with 384 edits. Account created on 19 February 2018.

18:3318:33, 23 May 2019 diff hist +34 MRD:R1chie →Q3:Comment on how the mep and the trajectory you just calculated differ.
18:3318:33, 23 May 2019 diff hist 0 N File:Surface Plot1 dz417.png No edit summary current
18:3018:30, 23 May 2019 diff hist +221 MRD:R1chie →EXERCISE 1: H + H2 system
18:2518:25, 23 May 2019 diff hist −1 MRD:R1chie →Q4: 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?
18:2518:25, 23 May 2019 diff hist +4 MRD:R1chie →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?
18:2218:22, 23 May 2019 diff hist +578 MRD:R1chie →EXERCISE 1: H + H2 system

21:3921:39, 22 May 2019 diff hist +58 MRD:R1chie →Q2:Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
21:3821:38, 22 May 2019 diff hist 0 N File:Dz417 contour plot of internuclear distance.PNG No edit summary current
21:3521:35, 22 May 2019 diff hist +86 MRD:R1chie →EXERCISE 1: H + H2 system
21:3321:33, 22 May 2019 diff hist +42 MRD:R1chie →Q2:Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
21:3221:32, 22 May 2019 diff hist 0 N File:Dz417 internuclear distance.PNG No edit summary current
21:3221:32, 22 May 2019 diff hist +196 MRD:R1chie →EXERCISE 1: H + H2 system
21:0621:06, 22 May 2019 diff hist +200 MRD:R1chie →EXERCISE 1: H + H2 system
20:5720:57, 22 May 2019 diff hist +4 MRD:R1chie →On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
20:5620:56, 22 May 2019 diff hist +234 MRD:R1chie →EXERCISE 1: H + H2 system
20:5620:56, 22 May 2019 diff hist +48 N MRD:R1chie Created page with "=='''EXERCISE 1: H + H<sub>2</sub> system''' =="

15:1615:16, 20 May 2019 diff hist −8 Rep:Mod:R1chie →Graph
15:1515:15, 20 May 2019 diff hist +114 Rep:Mod:R1chie →BH3 Molecule
14:5014:50, 20 May 2019 diff hist +277 Rep:Mod:R1chie →Questions
14:4114:41, 20 May 2019 diff hist −23 Rep:Mod:R1chie →Questions
14:4014:40, 20 May 2019 diff hist +22 Rep:Mod:R1chie →Molecular Orbitals for [N(CH3)4]+ Ion
14:4014:40, 20 May 2019 diff hist 0 N File:MO TABLE.PNG No edit summary current

15:5415:54, 17 May 2019 diff hist −2 Rep:Mod:R1chie →Low Frequencies Table
15:5415:54, 17 May 2019 diff hist +135 Rep:Mod:R1chie →Low Frequencies Table
15:5315:53, 17 May 2019 diff hist −5 Rep:Mod:R1chie →Frequency Link
15:5315:53, 17 May 2019 diff hist −1 Rep:Mod:R1chie →Jmol 3D Model
15:5215:52, 17 May 2019 diff hist 0 N File:NH3BH3 FRQ.LOG No edit summary current
15:5115:51, 17 May 2019 diff hist +38 Rep:Mod:R1chie →Summary Table
15:5115:51, 17 May 2019 diff hist 0 N File:Summary table of bh3nhe.PNG No edit summary current
15:4315:43, 17 May 2019 diff hist +24 Rep:Mod:R1chie →BH3 Molecule
15:4215:42, 17 May 2019 diff hist 0 File:MO diagram.png Dz417 uploaded a new version of File:MO diagram.png current
12:5412:54, 17 May 2019 diff hist −3 Rep:Mod:R1chie →Mini Project
12:5312:53, 17 May 2019 diff hist +12 Rep:Mod:R1chie →Mini Project
12:5312:53, 17 May 2019 diff hist +10 Rep:Mod:R1chie →Mini Project
12:5212:52, 17 May 2019 diff hist 0 Rep:Mod:R1chie →Charge Distribution
12:5212:52, 17 May 2019 diff hist +634 Rep:Mod:R1chie →Charge Distribution
12:3912:39, 17 May 2019 diff hist −20 Rep:Mod:R1chie →Charge Distribution
12:3912:39, 17 May 2019 diff hist −36 Rep:Mod:R1chie →Charge Distribution
12:3712:37, 17 May 2019 diff hist −5 Rep:Mod:R1chie →Diagram
12:3512:35, 17 May 2019 diff hist +6 Rep:Mod:R1chie →Diagram
12:3312:33, 17 May 2019 diff hist 0 N File:Charge Distribution of P.PNG No edit summary current
12:3312:33, 17 May 2019 diff hist +6 Rep:Mod:R1chie →Diagram
12:3212:32, 17 May 2019 diff hist 0 N File:Charge Distribution of n.PNG No edit summary current
12:3112:31, 17 May 2019 diff hist +22 Rep:Mod:R1chie →[P(CH3)4]+ Ion
12:3112:31, 17 May 2019 diff hist +22 Rep:Mod:R1chie →Molecular Orbitals for [N(CH3)4]+ Ion
12:3012:30, 17 May 2019 diff hist +22 Rep:Mod:R1chie →[N(CH3)4]+ Ion
12:2912:29, 17 May 2019 diff hist −4 Rep:Mod:R1chie →Diagram
12:2912:29, 17 May 2019 diff hist +20 Rep:Mod:R1chie →Diagram
12:2712:27, 17 May 2019 diff hist 0 Rep:Mod:R1chie →Diagram
12:2712:27, 17 May 2019 diff hist +328 Rep:Mod:R1chie →Mini Project

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