User contributions for Hmr17

12:0212:02, 10 May 2019 diff hist −834 Y2 Inorg Comp Lab:hmr17 No edit summary
12:0112:01, 10 May 2019 diff hist −892 Y2 Inorg Comp Lab:hmr17 →BH3
11:5311:53, 10 May 2019 diff hist 0 File:Y2ICL-hmr17-BH3-LCAO-and-MO-diagram.png Hmr17 uploaded a new version of File:Y2ICL-hmr17-BH3-LCAO-and-MO-diagram.png current
10:0910:09, 10 May 2019 diff hist +57 Y2 Inorg Comp Lab:hmr17 →BH3
10:0810:08, 10 May 2019 diff hist −18 Y2 Inorg Comp Lab:hmr17 →BH3
10:0510:05, 10 May 2019 diff hist +87 Y2 Inorg Comp Lab:hmr17 No edit summary
10:0510:05, 10 May 2019 diff hist +29 Y2 Inorg Comp Lab:hmr17 No edit summary
10:0310:03, 10 May 2019 diff hist +86 Y2 Inorg Comp Lab:hmr17 No edit summary
10:0110:01, 10 May 2019 diff hist +411 Y2 Inorg Comp Lab:hmr17 No edit summary
09:4709:47, 10 May 2019 diff hist +727 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit: Switched
09:4509:45, 10 May 2019 diff hist +121 N 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 current
09:4009:40, 10 May 2019 diff hist +86 N File:Y2ICL-HMR17 NI3 FREQ 631DP PP.LOG Frequency analysis of optimised NI3 log file generated by Gaussian. H Rickard, 10/5/19 current
08:3608:36, 10 May 2019 diff hist −20 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit

17:2417:24, 9 May 2019 diff hist +723 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit
17:0117:01, 9 May 2019 diff hist +5 Y2 Inorg Comp Lab:hmr17 No edit summary
17:0017:00, 9 May 2019 diff hist +77 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit
16:4216:42, 9 May 2019 diff hist 0 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit
16:4016:40, 9 May 2019 diff hist +758 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit: Switched
16:4016:40, 9 May 2019 diff hist +122 N 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. current
16:3516:35, 9 May 2019 diff hist +113 N 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 current
16:3316:33, 9 May 2019 diff hist +131 N 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 current
16:3016:30, 9 May 2019 diff hist 0 File:Y2ICL-hmr17-NH3-freq.log Hmr17 uploaded a new version of File:Y2ICL-hmr17-NH3-freq.log current
16:2916:29, 9 May 2019 diff hist 0 File:Y2ICL-hmr17-NH3-freq.log Hmr17 uploaded a new version of File:Y2ICL-hmr17-NH3-freq.log
16:2716:27, 9 May 2019 diff hist +100 N 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 current
15:5415:54, 9 May 2019 diff hist 0 Y2 Inorg Comp Lab:hmr17 →NH3 Tag: Visual edit
15:5315:53, 9 May 2019 diff hist +570 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit: Switched
15:5315:53, 9 May 2019 diff hist +96 N File:Y2ICL-hmr17-NH3-freq.log Log file generated by Gaussian for NH3, for year 2 inorganic computational lab. H Rickard 9/5/19
15:5115:51, 9 May 2019 diff hist +91 N File:Y2ICL-hmr17-NH3-freq.mol Jmol for NH3 generated by Gaussian for year 2 inorganic computational lab. H Rickard 9/5/19 current
15:4715:47, 9 May 2019 diff hist +123 N 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 current
14:3214:32, 9 May 2019 diff hist +1,840 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit
14:1414:14, 9 May 2019 diff hist +347 N 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...

16:2216:22, 7 May 2019 diff hist +665 Y2 Inorg Comp Lab:hmr17 No edit summary Tag: Visual edit
16:0016:00, 7 May 2019 diff hist +81 N File:Y2ICL-hmr17-Spectrum bh3freq.png IR spectrum of BH3 produced by Gaussian for 2nd year inorganic computational lab. current
15:4415:44, 7 May 2019 diff hist +683 Y2 Inorg Comp Lab:hmr17 BH3-1 Tag: Visual edit: Switched
15:4315:43, 7 May 2019 diff hist +142 N 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 current
15:3515:35, 7 May 2019 diff hist +115 N File:HMR17 BH3 FREQ.LOG Log file from Gaussian for BH3 vibrational frequency for 2nd year Inorganic computational lab. H Rickard, 7/15/19. current
15:3015:30, 7 May 2019 diff hist +130 N 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 current
14:2314:23, 7 May 2019 diff hist +11 N Y2 Inorg Comp Lab:hmr17 Created page with "placeholder" Tag: Visual edit
14:2014:20, 7 May 2019 diff hist +827 MRD:hmr17 No edit summary Tag: Visual edit
13:5713:57, 7 May 2019 diff hist +263 N 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... current
13:3713:37, 7 May 2019 diff hist +921 MRD:hmr17 On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface? Tag: Visual edit
13:0513:05, 7 May 2019 diff hist +11 N MRD:hmr17 Page creation

11:5811:58, 22 February 2018 diff hist +828 HMR17 IMM2 No edit summary current
11:4511:45, 22 February 2018 diff hist +44 HMR17 IMM2 No edit summary Tag: Visual edit
11:4411:44, 22 February 2018 diff hist +317 HMR17 IMM2 No edit summary Tag: Visual edit
11:1511:15, 22 February 2018 diff hist +12 HMR17 IMM2 No edit summary
11:1311:13, 22 February 2018 diff hist +2 HMR17 IMM2 →H2SiO
11:1011:10, 22 February 2018 diff hist +139 HMR17 IMM2 No edit summary Tag: Visual edit
11:0811:08, 22 February 2018 diff hist +8 N File:HRickard H2SiO Display Vibrations Window.png For IMM2 current
11:0511:05, 22 February 2018 diff hist +1,219 HMR17 IMM2 →H2SiO Tag: Visual edit

10 May 2019

9 May 2019

7 May 2019

22 February 2018