User contributions for Sg2317
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21 May 2019
- 11:5511:55, 21 May 2019 diff hist +10 180519hf →BH3 optimisation: (3-21G)
- 11:5411:54, 21 May 2019 diff hist −5 180519hf →Jmol image of optimised BH3
- 11:4911:49, 21 May 2019 diff hist +3 180519hf No edit summary
- 10:5510:55, 21 May 2019 diff hist +219 180519hf →BH3 optimisation: 6-31G(d,p)
- 10:3710:37, 21 May 2019 diff hist +21 180519hf →BH3 frequency and MOs summary
- 10:3710:37, 21 May 2019 diff hist +1 180519hf →BH3 frequency and MOs summary
- 10:3610:36, 21 May 2019 diff hist +1,277 180519hf →BH3 frequency and MOs summary
- 10:3110:31, 21 May 2019 diff hist 0 N File:Sg2317bh3freqopt.png No edit summary current
- 10:3110:31, 21 May 2019 diff hist +3 180519hf →BH3 frequency and MOs summary
- 10:2410:24, 21 May 2019 diff hist 0 N File:Sg2317bh3d3h.png No edit summary current
- 10:2310:23, 21 May 2019 diff hist +62 180519hf →BH3 optimisation: 6-31G(d,p)
20 May 2019
- 15:2315:23, 20 May 2019 diff hist 0 N File:Sg2317bh3freq.png No edit summary current
- 15:2315:23, 20 May 2019 diff hist +100 180519hf No edit summary
- 15:0415:04, 20 May 2019 diff hist −1 180519hf No edit summary
- 15:0415:04, 20 May 2019 diff hist 0 N File:Sg2317bh3bettersummary.png No edit summary current
- 15:0315:03, 20 May 2019 diff hist +424 180519hf No edit summary
- 15:0215:02, 20 May 2019 diff hist +43 180519hf No edit summary
- 14:5614:56, 20 May 2019 diff hist 0 180519hf →BH3 optimisation
- 14:5514:55, 20 May 2019 diff hist 0 N File:Sg2317bh3summary.png No edit summary current
- 14:5514:55, 20 May 2019 diff hist −66 180519hf →BH3 optimisation
- 14:5514:55, 20 May 2019 diff hist −389 180519hf →BH3 optimisation
- 14:3314:33, 20 May 2019 diff hist +381 180519hf →BH3 optimisation
- 14:2814:28, 20 May 2019 diff hist +455 180519hf →Optimising BH3
- 14:2114:21, 20 May 2019 diff hist +31 180519hf No edit summary
- 14:1914:19, 20 May 2019 diff hist +26 N 180519hf Created page with "==What is the file type?=="
3 May 2019
- 16:3016:30, 3 May 2019 diff hist −162 Sg2317 →Polyani's rules
- 16:2416:24, 3 May 2019 diff hist +2 Sg2317 →Report the activation energy for both reactions
- 16:2216:22, 3 May 2019 diff hist +44 Sg2317 →Report the activation energy for both reactions
- 16:2016:20, 3 May 2019 diff hist +43 Sg2317 No edit summary
- 15:1915:19, 3 May 2019 diff hist +162 Sg2317 No edit summary
- 15:0215:02, 3 May 2019 diff hist +1 Sg2317 →Complete the table 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?
- 14:5114:51, 3 May 2019 diff hist +340 Sg2317 →Exercise 2
- 14:4614:46, 3 May 2019 diff hist +448 Sg2317 →Exercise 2
- 14:3914:39, 3 May 2019 diff hist 0 File:TS.png Sg2317 uploaded a new version of File:TS.png current
- 14:3814:38, 3 May 2019 diff hist +53 Sg2317 No edit summary
- 14:3814:38, 3 May 2019 diff hist +459 Sg2317 →Exercise 2
- 14:0614:06, 3 May 2019 diff hist 0 Sg2317 →By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic).
- 11:0011:00, 3 May 2019 diff hist +66 Sg2317 →Exercise 2
- 10:5910:59, 3 May 2019 diff hist −17 Sg2317 →How does this relate to the bond strength of the chemical species involved? Locate the approximate position of the transition state
- 10:5910:59, 3 May 2019 diff hist 0 Sg2317 →By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic).
- 10:5810:58, 3 May 2019 diff hist +1 Sg2317 →By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic).
- 10:5810:58, 3 May 2019 diff hist +613 Sg2317 /* 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 posit...
- 10:2910:29, 3 May 2019 diff hist −1 Sg2317 →Exercise 2
- 10:2810:28, 3 May 2019 diff hist +301 Sg2317 No edit summary
- 10:2710:27, 3 May 2019 diff hist −285 Sg2317 →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?
- 10:2710:27, 3 May 2019 diff hist −12 Sg2317 →Simran's big adventure
2 May 2019
- 13:5913:59, 2 May 2019 diff hist −2 Sg2317 →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?
- 13:5813:58, 2 May 2019 diff hist +1 Sg2317 →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?
- 13:5813:58, 2 May 2019 diff hist +286 Sg2317 No edit summary
30 April 2019
- 15:5315:53, 30 April 2019 diff hist +1,034 Sg2317 →Simran's big adventure