User contributions for Ly617

19:0319:03, 14 May 2019 diff hist 0 N File:Bh3orb3.PNG No edit summary current
19:0019:00, 14 May 2019 diff hist 0 N File:Bh3orb2.PNG No edit summary current
18:4718:47, 14 May 2019 diff hist 0 N File:LY BH3 Frequencies.PNG No edit summary current
18:4218:42, 14 May 2019 diff hist 0 N File:LY BH3 MOs.PNG No edit summary
18:4118:41, 14 May 2019 diff hist +10 Ly617 No edit summary
18:4118:41, 14 May 2019 diff hist +25 Ly617 No edit summary
15:5515:55, 14 May 2019 diff hist +93 Ly617 →BH3
15:5315:53, 14 May 2019 diff hist 0 N File:LY BH3 FREQ SPECTRUM.PNG No edit summary current
15:3115:31, 14 May 2019 diff hist +10 Ly617 →BH3
15:3015:30, 14 May 2019 diff hist +331 Ly617 No edit summary
15:2815:28, 14 May 2019 diff hist 0 N File:LY BH3 OPT FREQ SUM.PNG No edit summary current
15:1915:19, 14 May 2019 diff hist 0 N File:LY BH3 FREQ.LOG No edit summary
14:3814:38, 14 May 2019 diff hist +38 Ly617 →B3LYP/6-31G level
14:3714:37, 14 May 2019 diff hist +37 Ly617 →B3LYP/3-21G level
14:2914:29, 14 May 2019 diff hist +452 Ly617 →BH3
14:2614:26, 14 May 2019 diff hist 0 N File:LY BH3 OPT 631 SUM.PNG No edit summary current
14:1314:13, 14 May 2019 diff hist +442 Ly617 →BH3
14:1114:11, 14 May 2019 diff hist 0 N File:LY BH3 OPT 321 SUM.PNG No edit summary current
14:0714:07, 14 May 2019 diff hist +14 Ly617 No edit summary
13:3113:31, 14 May 2019 diff hist +54 Ly617 →NI3
13:2913:29, 14 May 2019 diff hist 0 N File:LY NI3 OPT.log No edit summary current
13:2413:24, 14 May 2019 diff hist +6 Ly617 →NI3
13:2313:23, 14 May 2019 diff hist +387 Ly617 →NI3 Optimisation
13:2013:20, 14 May 2019 diff hist 0 N File:LY NI3 OPT.PNG No edit summary current
13:0613:06, 14 May 2019 diff hist +24 N Ly617 Created page with "=== NI3 Optimisation ==="

15:4715:47, 10 May 2019 diff hist +57 MRD:01366863 →Q9. 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.
15:3015:30, 10 May 2019 diff hist +173 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
15:2415:24, 10 May 2019 diff hist +39 MRD:01366863 No edit summary
15:2215:22, 10 May 2019 diff hist +86 MRD:01366863 →Q7. Report the activation energy for both reactions.
15:1815:18, 10 May 2019 diff hist +129 MRD:01366863 →Q9. 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.
15:1315:13, 10 May 2019 diff hist +22 MRD:01366863 →Q3. Comment on how the mep and the trajectory you just calculated differ.
15:0415:04, 10 May 2019 diff hist −4 MRD:01366863 →Q7. Report the activation energy for both reactions.
15:0415:04, 10 May 2019 diff hist 0 File:AE1 ly617.png Ly617 uploaded a new version of File:AE1 ly617.png current
14:5514:55, 10 May 2019 diff hist +416 MRD:01366863 No edit summary
14:4614:46, 10 May 2019 diff hist +2 MRD:01366863 →Q7. Report the activation energy for both reactions.
14:4514:45, 10 May 2019 diff hist +376 MRD:01366863 →Q7. Report the activation energy for both reactions.
14:4414:44, 10 May 2019 diff hist 0 N File:AE1 ly617.png No edit summary
14:4114:41, 10 May 2019 diff hist 0 N File:Ea1 ly617.png No edit summary current
14:2614:26, 10 May 2019 diff hist 0 N File:Ea2 ly617.png No edit summary current
13:5813:58, 10 May 2019 diff hist +27 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
13:5413:54, 10 May 2019 diff hist −19 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
13:5413:54, 10 May 2019 diff hist 0 N File:Surface Plot q62 ly617.png No edit summary current
13:5113:51, 10 May 2019 diff hist 0 N File:Q62.png No edit summary current
13:4013:40, 10 May 2019 diff hist +3 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
13:3713:37, 10 May 2019 diff hist +357 MRD:01366863 →Molecular Reaction Dynamics
13:2313:23, 10 May 2019 diff hist +113 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...

15:4915:49, 9 May 2019 diff hist +53 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
15:1715:17, 9 May 2019 diff hist +4 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
15:1515:15, 9 May 2019 diff hist +17 MRD:01366863 /* Q6. By inspecting the potential energy surfaces, 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? Locate the approximate p...
15:1415:14, 9 May 2019 diff hist 0 N File:Q6distance1 ly617.png No edit summary current

14 May 2019

10 May 2019

9 May 2019