Uploads by Hmr17
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 15:26, 17 May 2019 | MRD-hmr17 Reverse activation energy.png (file) |  |
26 KB | 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 | 1 |
| 15:25, 17 May 2019 | MRD-hmr17 Reverse activation contour.png (file) |  |
107 KB | 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 | 1 |
| 15:24, 17 May 2019 | MRD-hmr17 Forward activation energy.png (file) |  |
20 KB | 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 | 1 |
| 15:23, 17 May 2019 | MRD-hmr17 Forward activation contour.png (file) |  |
109 KB | 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 | 1 |
| 14:09, 16 May 2019 | MRD-hmr17 Barrier recross 2.png (file) |  |
130 KB | 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 | 1 |
| 14:07, 16 May 2019 | MRD-hmr17 Barrier recross 1.png (file) |  |
130 KB | 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 | 1 |
| 14:05, 16 May 2019 | MRD-hmr17 React2.png (file) |  |
123 KB | Contour plot of potential for 2nd reactive trajectory for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 | 1 |
| 14:03, 16 May 2019 | MRD-hmr17 Nonreact.png (file) |  |
123 KB | 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 | 1 |
| 14:01, 16 May 2019 | MRD-hmr17 React1.png (file) |  |
123 KB | Contour plot of potential for 1st reactive trajectory for exercise 1 of year 2 molecular reaction dyanamics computational lab. H Rickard, 16/05/19 | 1 |
| 16:57, 10 May 2019 | Y2ICL-HMR17 N(CH3)4 FREQ 631DP.LOG (file) |  |
696 KB | 1 | |
| 16:48, 10 May 2019 | Y2ICL-hmr17 Methyl fragment2.jpg (file) |  |
17 KB | 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. | 1 |
| 16:37, 10 May 2019 | Y2ICL-hmr17 Methyl fragment1.jpg (file) |  |
13 KB | Example of methyl fragment being represented as a ligand group orbital, for 2nd year inorganic computational lab. H Rickard, 10/05/19 | 1 |
| 16:23, 10 May 2019 | Y2ICL-Hmr17 MOs LCAO.png (file) |  |
132 KB | Comparison of calculated MOs of tetramethylammonium with LCAO. L indicates a simplified ligand orbital (methyl groups). | 1 |
| 13:12, 10 May 2019 | Y2ICL-Hmr17 tetramethylpnictogens charge dists.png (file) |  |
260 KB | Images of charge distributions on tetramethylammonium and tetramethylphosphonium ions. Generated by Gaussian (NBO charges), H Rickard, 10/05/19. | 1 |
| 12:51, 10 May 2019 | Y2ICL-Hmr17 tetramethylammonium freq 631dp summary table.png (file) |  |
35 KB | Summary table for frequency analysis of tetramethylammonium generated by Gaussian, for year 2 inorganic computational lab. H Rickard, 10/05/19. | 1 |
| 12:12, 10 May 2019 | Y2ICL-Hmr17 p(ch3)4 freq 631dp summary table.png (file) | 4_freq_631dp_summary_table.png) |
37 KB | Summary table generated by Gaussian for tetramethylphosphonium ion, for year 2 inorganic computational lab. H Rickard, 10/5/19 | 1 |
| 12:10, 10 May 2019 | Y2ICL-HMR17 P(CH3)4 FREQ 631DP.LOG (file) | |
732 KB | Log file generated by Gaussian for tetramethylphophonium ion, for year 2 inorganic computational lab. H Rickard, 10/5/19 | 1 |
| 11:53, 10 May 2019 | Y2ICL-hmr17-BH3-LCAO-and-MO-diagram.png (file) |  |
273 KB | Corrected pictures | 2 |
| 09:45, 10 May 2019 | Y2ICL-HMR17 NI3 FREQ 631DP PP-summary-table.png (file) |  |
36 KB | Summary table generated by Gaussian for frequency analysis of NI3, for year 2 inorganic computing lab. H Rickard, 10/5/19 | 1 |
| 09:40, 10 May 2019 | Y2ICL-HMR17 NI3 FREQ 631DP PP.LOG (file) | |
64 KB | Frequency analysis of optimised NI3 log file generated by Gaussian. H Rickard, 10/5/19 | 1 |
| 16:40, 9 May 2019 | Y2ICL-hmr17-BH3NH3-freq-631dp-summary-table.png (file) |  |
36 KB | Summary table for frequency run of BH3NH3 generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19. | 1 |
| 16:35, 9 May 2019 | Y2ICL-hmr17-BH3NH3-freq-631dp.mol (file) | |
812 bytes | MDL file for BH3NH3 optimised and generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19 | 1 |
| 16:33, 9 May 2019 | Y2ICL-hmr17-BH3NH3-freq-631dp.log (file) | |
184 KB | Log file for frequency analysis of optimised BH3NH3 generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19 | 1 |
| 16:30, 9 May 2019 | Y2ICL-hmr17-NH3-freq.log (file) | |
75 KB | Replace wrong file | 3 |
| 16:27, 9 May 2019 | Y2ICL-hmr17 BH3NH3 OPT 321G.LOG (file) | |
335 KB | Log file generated by Gaussian for BH3.NH3, for year 2 inorganic computational lab. H Rickard 9/5/19 | 1 |
| 15:51, 9 May 2019 | Y2ICL-hmr17-NH3-freq.mol (file) | |
432 bytes | Jmol for NH3 generated by Gaussian for year 2 inorganic computational lab. H Rickard 9/5/19 | 1 |
| 15:47, 9 May 2019 | Y2ICL-hmr17-NH3-summary-table.png (file) |  |
37 KB | Summary table generated by Gaussian for frequency analysis of NH3, for year 2 inorganic computational lab. H Rickard 9/5/19 | 1 |
| 16:00, 7 May 2019 | Y2ICL-hmr17-Spectrum bh3freq.png (file) |  |
40 KB | IR spectrum of BH3 produced by Gaussian for 2nd year inorganic computational lab. | 1 |
| 15:43, 7 May 2019 | Y2ICL-hmr17-BH3freq.mol (file) | |
446 bytes | .mol conversion of result of BH3 vibrational frequency calculations from Gaussian for 2nd year Inorganic computational lab. H Rickard, 7/15/19 | 1 |
| 15:35, 7 May 2019 | HMR17 BH3 FREQ.LOG (file) | |
73 KB | Log file from Gaussian for BH3 vibrational frequency for 2nd year Inorganic computational lab. H Rickard, 7/15/19. | 1 |
| 15:30, 7 May 2019 | Y2ICL-hmr17-BH3freq summary table.png (file) |  |
37 KB | Summary table of BH3 vibrational frequency calculations from Gaussian for 2nd year Inorganic computational lab. H Rickard, 7/15/19 | 1 |
| 13:57, 7 May 2019 | MRD-hmr17-symmetrical internucDist time.png (file) |  |
29 KB | Response to question from https://wiki.ch.ic.ac.uk/wiki/index.php?title=CP3MD "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 t... | 1 |
| 11:08, 22 February 2018 | HRickard H2SiO Display Vibrations Window.png (file) |  |
67 KB | For IMM2 | 1 |
| 10:38, 22 February 2018 | HRickard H2SiO LUMO.png (file) |  |
133 KB | For IMM2 | 1 |
| 10:38, 22 February 2018 | HRickard H2SiO HOMO-10.png (file) |  |
101 KB | For IMM2 | 1 |
| 10:37, 22 February 2018 | HRickard H2SiO HOMO-7.png (file) |  |
107 KB | For IMM2 | 1 |
| 10:36, 22 February 2018 | HRickard H2SiO HOMO-1.png (file) |  |
208 KB | For IMM2 | 1 |
| 10:36, 22 February 2018 | HRickard H2SiO HOMO.png (file) |  |
132 KB | For IMM2 | 1 |
| 10:35, 22 February 2018 | HRICKARD H2SIO OPTF POP.LOG (file) | |
348 KB | For IMM2 | 1 |
| 11:56, 19 February 2018 | HRICKARD N2 OPTF POP.LOG (file) | |
62 KB | For IMM2 | 1 |
| 11:54, 19 February 2018 | HRICKARD H2 OPTF POP.LOG (file) | |
96 KB | For IMM2 (2018) | 1 |
| 11:42, 19 February 2018 | HRickard H2 Display Vibrations Window.png (file) |  |
59 KB | For IMM2 (2018) | 1 |
| 11:29, 19 February 2018 | HRickard N2 Display Vibrations Window.png (file) |  |
61 KB | For IMM2 (2018) | 1 |
| 10:50, 19 February 2018 | HRickard NH3 Display Vibrations Window.png (file) |  |
57 KB | For IMM2 (2018) | 1 |
| 10:22, 19 February 2018 | HRICKARD NH3 OPTF POP.LOG (file) | |
228 KB | NH3 optimization in Gaussian for Into to Molecular modelling 2 (2018). | 1 |
