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User contributions for Az916

Results for Az916 talk block log uploads logs

A user with 323 edits. Account created on 20 March 2017.

13:1513:15, 22 May 2018 diff hist 0 N File:Ahznh3bh3sumtab.PNG No edit summary current
12:0212:02, 22 May 2018 diff hist 0 Rep:Mod:az916 →jmol Image
11:0211:02, 22 May 2018 diff hist +973 Rep:Mod:az916 →Molecular orbitals of BH3
11:0111:01, 22 May 2018 diff hist 0 N File:AHZNH3OPT2FREQ.LOG No edit summary
10:5910:59, 22 May 2018 diff hist 0 N File:Ahznh3sumtab.PNG No edit summary current
10:5610:56, 22 May 2018 diff hist +20 Rep:Mod:az916 →BH3
10:0210:02, 22 May 2018 diff hist −11 Rep:Mod:az916 →jmol Image
10:0110:01, 22 May 2018 diff hist −1 Rep:Mod:az916 →jmol Image
10:0010:00, 22 May 2018 diff hist +1 Rep:Mod:az916 →jmol Image
09:5609:56, 22 May 2018 diff hist +7 Rep:Mod:az916 →Molecular orbitals of BH3
09:5409:54, 22 May 2018 diff hist +971 Rep:Mod:az916 →Vibrational spectrum for BH3
09:4109:41, 22 May 2018 diff hist 0 File:Ahz bh3mo.PNG Az916 uploaded a new version of File:Ahz bh3mo.PNG current
09:4009:40, 22 May 2018 diff hist 0 File:Ahz bh3mo.PNG Az916 uploaded a new version of File:Ahz bh3mo.PNG
09:3609:36, 22 May 2018 diff hist 0 N File:Ahz bh3mo.PNG No edit summary
07:1207:12, 22 May 2018 diff hist +1 Rep:Mod:az916 →Vibrational spectrum for BH3

16:4316:43, 21 May 2018 diff hist 0 Rep:Mod:az916 →Vibrational spectrum for BH3
16:4216:42, 21 May 2018 diff hist 0 File:Ahz bh3 spectrum.JPG Az916 uploaded a new version of File:Ahz bh3 spectrum.JPG current
16:4116:41, 21 May 2018 diff hist −1 Rep:Mod:az916 →Vibrational spectrum for BH3
16:4116:41, 21 May 2018 diff hist 0 Rep:Mod:az916 →Vibrational spectrum for BH3
16:4116:41, 21 May 2018 diff hist +1,149 Rep:Mod:az916 →BH3
16:3116:31, 21 May 2018 diff hist 0 N File:Ahz bh3 spectrum.JPG No edit summary
16:1716:17, 21 May 2018 diff hist +1 Rep:Mod:az916 →jmol Image
16:1716:17, 21 May 2018 diff hist 0 Rep:Mod:az916 →BH3
16:1616:16, 21 May 2018 diff hist 0 File:Ahz bh3 summary.PNG Az916 uploaded a new version of File:Ahz bh3 summary.PNG current
16:1516:15, 21 May 2018 diff hist −11 Rep:Mod:az916 →Summary table
16:1516:15, 21 May 2018 diff hist +1,006 N Rep:Mod:az916 Created page with "=Inorganic Computational Lab= ==<i>BH<sub>3</sub></i>== B3LYP/6-31G(d.p) ===Summary table=== 300px|Optimised ===Item table=== <pre> Item..."
15:3715:37, 21 May 2018 diff hist 0 N File:AHZ BH3 FREQ.LOG No edit summary current
15:1415:14, 21 May 2018 diff hist 0 N File:Az916 bh3 itemtable.PNG No edit summary current
15:1415:14, 21 May 2018 diff hist 0 N File:Ahz bh3 summary.PNG No edit summary

10:2510:25, 10 May 2018 diff hist 0 MRD:az916 →10. 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
10:2310:23, 10 May 2018 diff hist 0 MRD:az916 →10. 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
10:1810:18, 10 May 2018 diff hist +1 MRD:az916 /* 1. What value do the different components of the 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...

18:1418:14, 8 May 2018 diff hist +14 MRD:az916 /* 4. Complete the table by adding a column with the total energy, and another column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a plot of the trajectory and a small description for what happens a...
18:0818:08, 8 May 2018 diff hist +60 MRD:az916 →10. 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
18:0418:04, 8 May 2018 diff hist −68 MRD:az916 →10. 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
18:0318:03, 8 May 2018 diff hist +35 MRD:az916 →10. 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
18:0218:02, 8 May 2018 diff hist +30 MRD:az916 →10. 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
18:0118:01, 8 May 2018 diff hist +3 MRD:az916 →10. 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
18:0018:00, 8 May 2018 diff hist −8 MRD:az916 →9. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
17:5817:58, 8 May 2018 diff hist +63 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ

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