Main public logs
Appearance
Combined display of all available logs of ChemWiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 15:26, 17 May 2019 Hmr17 talk contribs uploaded 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)
- 15:25, 17 May 2019 Hmr17 talk contribs uploaded 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)
- 15:24, 17 May 2019 Hmr17 talk contribs uploaded 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)
- 15:23, 17 May 2019 Hmr17 talk contribs uploaded 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)
- 14:09, 16 May 2019 Hmr17 talk contribs uploaded 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)
- 14:07, 16 May 2019 Hmr17 talk contribs uploaded 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)
- 14:05, 16 May 2019 Hmr17 talk contribs uploaded 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)
- 14:03, 16 May 2019 Hmr17 talk contribs uploaded 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)
- 14:01, 16 May 2019 Hmr17 talk contribs uploaded 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)
- 16:57, 10 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-HMR17 N(CH3)4 FREQ 631DP.LOG
- 16:48, 10 May 2019 Hmr17 talk contribs uploaded 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.)
- 16:37, 10 May 2019 Hmr17 talk contribs uploaded 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)
- 16:23, 10 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-Hmr17 MOs LCAO.png (Comparison of calculated MOs of tetramethylammonium with LCAO. L indicates a simplified ligand orbital (methyl groups).)
- 13:12, 10 May 2019 Hmr17 talk contribs uploaded 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.)
- 12:51, 10 May 2019 Hmr17 talk contribs uploaded 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.)
- 12:12, 10 May 2019 Hmr17 talk contribs uploaded 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)
- 12:10, 10 May 2019 Hmr17 talk contribs uploaded 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)
- 11:53, 10 May 2019 Hmr17 talk contribs uploaded a new version of File:Y2ICL-hmr17-BH3-LCAO-and-MO-diagram.png (Corrected pictures)
- 09:45, 10 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-HMR17 NI3 FREQ 631DP PP-summary-table.png (Summary table generated by Gaussian for frequency analysis of NI3, for year 2 inorganic computing lab. H Rickard, 10/5/19)
- 09:40, 10 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-HMR17 NI3 FREQ 631DP PP.LOG (Frequency analysis of optimised NI3 log file generated by Gaussian. H Rickard, 10/5/19)
- 16:40, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3NH3-freq-631dp-summary-table.png (Summary table for frequency run of BH3NH3 generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19.)
- 16:35, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3NH3-freq-631dp.mol (MDL file for BH3NH3 optimised and generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19)
- 16:33, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3NH3-freq-631dp.log (Log file for frequency analysis of optimised BH3NH3 generated by Gaussian, for year 2 inorganic computational lab. H Rickard 9/5/19)
- 16:30, 9 May 2019 Hmr17 talk contribs uploaded a new version of File:Y2ICL-hmr17-NH3-freq.log (Replace wrong file)
- 16:29, 9 May 2019 Hmr17 talk contribs uploaded a new version of File:Y2ICL-hmr17-NH3-freq.log (Uploaded correct file this time)
- 16:27, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17 BH3NH3 OPT 321G.LOG (Log file generated by Gaussian for BH3.NH3, for year 2 inorganic computational lab. H Rickard 9/5/19)
- 15:53, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-NH3-freq.log (Log file generated by Gaussian for NH3, for year 2 inorganic computational lab. H Rickard 9/5/19)
- 15:51, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-NH3-freq.mol (Jmol for NH3 generated by Gaussian for year 2 inorganic computational lab. H Rickard 9/5/19)
- 15:47, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-NH3-summary-table.png (Summary table generated by Gaussian for frequency analysis of NH3, for year 2 inorganic computational lab. H Rickard 9/5/19)
- 14:14, 9 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3-LCAO-and-MO-diagram.png (Comparison of LCAO MO diagram and calculated MOs for BH3, for 2nd year Inorganic computational lab. Molecular orbital pictures (right) created in Gaussian by H Rickard. LCAO diagram (left) taken from tutorial model problem sheet accessed via http://www...)
- 16:00, 7 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-Spectrum bh3freq.png (IR spectrum of BH3 produced by Gaussian for 2nd year inorganic computational lab.)
- 15:43, 7 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3freq.mol (.mol conversion of result of BH3 vibrational frequency calculations from Gaussian for 2nd year Inorganic computational lab. H Rickard, 7/15/19)
- 15:35, 7 May 2019 Hmr17 talk contribs uploaded File:HMR17 BH3 FREQ.LOG (Log file from Gaussian for BH3 vibrational frequency for 2nd year Inorganic computational lab. H Rickard, 7/15/19.)
- 15:30, 7 May 2019 Hmr17 talk contribs uploaded File:Y2ICL-hmr17-BH3freq summary table.png (Summary table of BH3 vibrational frequency calculations from Gaussian for 2nd year Inorganic computational lab. H Rickard, 7/15/19)
- 13:57, 7 May 2019 Hmr17 talk contribs uploaded File:MRD-hmr17-symmetrical internucDist time.png (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...)
- 11:08, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO Display Vibrations Window.png (For IMM2)
- 10:38, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO LUMO.png (For IMM2)
- 10:38, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO HOMO-10.png (For IMM2)
- 10:37, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO HOMO-7.png (For IMM2)
- 10:36, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO HOMO-1.png (For IMM2)
- 10:36, 22 February 2018 Hmr17 talk contribs uploaded File:HRickard H2SiO HOMO.png (For IMM2)
- 10:35, 22 February 2018 Hmr17 talk contribs uploaded File:HRICKARD H2SIO OPTF POP.LOG (For IMM2)
- 11:56, 19 February 2018 Hmr17 talk contribs uploaded File:HRICKARD N2 OPTF POP.LOG (For IMM2)
- 11:54, 19 February 2018 Hmr17 talk contribs uploaded File:HRICKARD H2 OPTF POP.LOG (For IMM2 (2018))
- 11:42, 19 February 2018 Hmr17 talk contribs uploaded File:HRickard H2 Display Vibrations Window.png (For IMM2 (2018))
- 11:29, 19 February 2018 Hmr17 talk contribs uploaded File:HRickard N2 Display Vibrations Window.png (For IMM2 (2018))
- 10:50, 19 February 2018 Hmr17 talk contribs uploaded File:HRickard NH3 Display Vibrations Window.png (For IMM2 (2018))
- 10:22, 19 February 2018 Hmr17 talk contribs uploaded File:HRICKARD NH3 OPTF POP.LOG (NH3 optimization in Gaussian for Into to Molecular modelling 2 (2018).)