User contributions for Hmr17

17 May 2019

• 16:0816:08, 17 May 2019 diff hist +53 MRD:hmr17 No edit summary Tag: Visual edit
• 15:5415:54, 17 May 2019 diff hist −1 MRD:hmr17 →Exercise 2: F-H-H system Tag: Visual edit
• 15:3115:31, 17 May 2019 diff hist +26 MRD:hmr17 No edit summary Tag: Visual edit
• 15:2915:29, 17 May 2019 diff hist +1,007 MRD:hmr17 No edit summary Tag: Visual edit
• 15:2615:26, 17 May 2019 diff hist +174 N File:MRD-hmr17 Reverse activation energy.png Energy-time graph of mep from near-transition state for h2 + f -> hf + h reaction in reverse direction, to determine activation energy for that direction. H Rickard, 17/05/19 current
• 15:2515:25, 17 May 2019 diff hist +169 N File:MRD-hmr17 Reverse activation contour.png Contour plot of mep from near-transition state for h2 + f -> hf + h reaction in reverse direction, to determine activation energy for that direction. H Rickard, 17/05/19 current
• 15:2415:24, 17 May 2019 diff hist +174 N File:MRD-hmr17 Forward activation energy.png Energy-time graph of mep from near-transition state for h2 + f -> hf + h reaction in forward direction, to determine activation energy for that direction. H Rickard, 17/05/19 current
• 15:2315:23, 17 May 2019 diff hist +169 N File:MRD-hmr17 Forward activation contour.png Contour plot of mep from near-transition state for h2 + f -> hf + h reaction in forward direction, to determine activation energy for that direction. H Rickard, 17/05/19 current
• 14:2414:24, 17 May 2019 diff hist 0 MRD:hmr17 No edit summary Tag: Visual edit
• 14:0214:02, 17 May 2019 diff hist +2,879 MRD:hmr17 No edit summary Tag: Visual edit

16 May 2019

• 17:5217:52, 16 May 2019 diff hist +945 MRD:hmr17 No edit summary Tag: Visual edit
• 14:0914:09, 16 May 2019 diff hist +174 N File:MRD-hmr17 Barrier recross 2.png Contour plot of potential for net reactive trajectory showing barrier recrossing, for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 current
• 14:0714:07, 16 May 2019 diff hist +178 N File:MRD-hmr17 Barrier recross 1.png Contour plot of potential for net non-reactive trajectory showing barrier recrossing, for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 current
• 14:0514:05, 16 May 2019 diff hist +146 N File:MRD-hmr17 React2.png Contour plot of potential for 2nd reactive trajectory for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 current
• 14:0314:03, 16 May 2019 diff hist +153 N File:MRD-hmr17 Nonreact.png Contour plot of potential for simple non-reactive trajectory for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 current
• 14:0114:01, 16 May 2019 diff hist +146 N File:MRD-hmr17 React1.png Contour plot of potential for 1st reactive trajectory for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 current
• 13:5113:51, 16 May 2019 diff hist +2,661 MRD:hmr17 No edit summary Tag: Visual edit
• 13:1913:19, 16 May 2019 diff hist +260 MRD:hmr17 No edit summary Tag: Visual edit

13 May 2019

• 11:5811:58, 13 May 2019 diff hist +243 MRD:hmr17 No edit summary Tag: Visual edit
• 11:3411:34, 13 May 2019 diff hist +13 MRD:hmr17 No edit summary Tag: Visual edit

10 May 2019

• 16:5816:58, 10 May 2019 diff hist +220 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+
• 16:5816:58, 10 May 2019 diff hist +219 Y2 Inorg Comp Lab:hmr17 →N(CH4)3+
• 16:5716:57, 10 May 2019 diff hist 0 N File:Y2ICL-HMR17 N(CH3)4 FREQ 631DP.LOG No edit summary current
• 16:5516:55, 10 May 2019 diff hist +214 Y2 Inorg Comp Lab:hmr17 →NI3
• 16:5516:55, 10 May 2019 diff hist +216 Y2 Inorg Comp Lab:hmr17 →BH3.NH3
• 16:5416:54, 10 May 2019 diff hist +206 Y2 Inorg Comp Lab:hmr17 →NH3
• 16:5416:54, 10 May 2019 diff hist +198 Y2 Inorg Comp Lab:hmr17 →Part 1
• 16:5316:53, 10 May 2019 diff hist +1,212 Y2 Inorg Comp Lab:hmr17 →Example valence orbitals from tetramethylammonium. Tag: Visual edit
• 16:4816:48, 10 May 2019 diff hist +171 N File:Y2ICL-hmr17 Methyl fragment2.jpg Example of two configurations of hydrogen group orbitals being represented as a similar shape to a p orbital, for 2md year inorganic computational lab. H Rickard 10/05/19. current
• 16:3716:37, 10 May 2019 diff hist +133 N File:Y2ICL-hmr17 Methyl fragment1.jpg Example of methyl fragment being represented as a ligand group orbital, for 2nd year inorganic computational lab. H Rickard, 10/05/19 current
• 16:3316:33, 10 May 2019 diff hist +2,193 Y2 Inorg Comp Lab:hmr17 →Analysis & Discussion Tag: Visual edit
• 16:2316:23, 10 May 2019 diff hist +119 N File:Y2ICL-Hmr17 MOs LCAO.png Comparison of calculated MOs of tetramethylammonium with LCAO. L indicates a simplified ligand orbital (methyl groups). current
• 13:1213:12, 10 May 2019 diff hist +144 N File:Y2ICL-Hmr17 tetramethylpnictogens charge dists.png Images of charge distributions on tetramethylammonium and tetramethylphosphonium ions. Generated by Gaussian (NBO charges), H Rickard, 10/05/19. current
• 12:5612:56, 10 May 2019 diff hist +30 Y2 Inorg Comp Lab:hmr17 →Project Tag: Visual edit
• 12:5512:55, 10 May 2019 diff hist +677 Y2 Inorg Comp Lab:hmr17 →N(CH4)3+
• 12:5112:51, 10 May 2019 diff hist +143 N File:Y2ICL-Hmr17 tetramethylammonium freq 631dp summary table.png Summary table for frequency analysis of tetramethylammonium generated by Gaussian, for year 2 inorganic computational lab. H Rickard, 10/05/19. current
• 12:3712:37, 10 May 2019 diff hist −9 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+
• 12:3712:37, 10 May 2019 diff hist +1 Y2 Inorg Comp Lab:hmr17 →N(CH4)3+
• 12:3612:36, 10 May 2019 diff hist +2 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+
• 12:3612:36, 10 May 2019 diff hist +1 Y2 Inorg Comp Lab:hmr17 →NI3
• 12:1412:14, 10 May 2019 diff hist +3 Y2 Inorg Comp Lab:hmr17 →NI3
• 12:1312:13, 10 May 2019 diff hist +7 Y2 Inorg Comp Lab:hmr17 →NI3
• 12:1312:13, 10 May 2019 diff hist +183 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+
• 12:1212:12, 10 May 2019 diff hist +126 N File:Y2ICL-Hmr17 p(ch3)4 freq 631dp summary table.png Summary table generated by Gaussian for tetramethylphosphonium ion, for year 2 inorganic computational lab. H Rickard, 10/5/19 current
• 12:1012:10, 10 May 2019 diff hist +61 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+ Tag: Visual edit
• 12:1012:10, 10 May 2019 diff hist +120 N File:Y2ICL-HMR17 P(CH3)4 FREQ 631DP.LOG Log file generated by Gaussian for tetramethylphophonium ion, for year 2 inorganic computational lab. H Rickard, 10/5/19 current
• 12:0812:08, 10 May 2019 diff hist +429 Y2 Inorg Comp Lab:hmr17 →P(CH4)3+
• 12:0812:08, 10 May 2019 diff hist −430 Y2 Inorg Comp Lab:hmr17 →N(CH4)3+
• 12:0812:08, 10 May 2019 diff hist +430 Y2 Inorg Comp Lab:hmr17 →N(CH4)3+
• 12:0612:06, 10 May 2019 diff hist +145 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit