User contributions for Pk1811
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18 November 2013
- 14:4014:40, 18 November 2013 diff hist +2,048 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Optimisation of methyl complexes
- 14:3614:36, 18 November 2013 diff hist +69 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Optimisation of methyl complexes
- 14:3514:35, 18 November 2013 diff hist +788 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Convergence outputs
- 14:3214:32, 18 November 2013 diff hist +652 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Summary outputs
- 14:2614:26, 18 November 2013 diff hist +524 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Optimisation of methyl complexes
- 13:1813:18, 18 November 2013 diff hist +4 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Introduction
- 13:1813:18, 18 November 2013 diff hist +71 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Introduction
- 13:1313:13, 18 November 2013 diff hist 0 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Optimisation of methyl complexes
- 13:1313:13, 18 November 2013 diff hist −1 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 →Optimisation of methyl complexes
- 13:1113:11, 18 November 2013 diff hist +1,263 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 No edit summary
- 12:3612:36, 18 November 2013 diff hist 0 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 No edit summary
- 12:3512:35, 18 November 2013 diff hist +96 Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 No edit summary
- 12:2612:26, 18 November 2013 diff hist +148 N Rep:Mod:cbf5a234-49e7-4e4b-9d5d-85cf22add185 Created page with "<br clear=both> <font size="20"><center><b>Philip Kent: Inorganic Computational Lab - Ionic Liquids mini project</b></center></font> <br clear=both>"
17 November 2013
- 16:0216:02, 17 November 2013 diff hist 0 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Optimisation of BH3
- 16:0116:01, 17 November 2013 diff hist +330 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Optimisation of BH3
- 15:5815:58, 17 November 2013 diff hist +154 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Optimisation of GaBr3
- 15:5715:57, 17 November 2013 diff hist +144 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Optimisation of BBr3
- 15:4515:45, 17 November 2013 diff hist +1,201 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Comparison to BH3
- 15:2815:28, 17 November 2013 diff hist +676 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Comparison to BH3
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-6.gif uploaded a new version of "File:Pk-gabr3-mode-6.gif" current
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-5.gif uploaded a new version of "File:Pk-gabr3-mode-5.gif" current
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-4.gif uploaded a new version of "File:Pk-gabr3-mode-4.gif" current
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-3.gif uploaded a new version of "File:Pk-gabr3-mode-3.gif" current
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-2.gif uploaded a new version of "File:Pk-gabr3-mode-2.gif" current
- 15:1315:13, 17 November 2013 diff hist 0 File:Pk-gabr3-mode-1.gif uploaded a new version of "File:Pk-gabr3-mode-1.gif" current
- 15:0615:06, 17 November 2013 diff hist +380 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Comparison to BH3
- 14:5814:58, 17 November 2013 diff hist +651 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Vibrational analysis for GaBr3
- 14:4114:41, 17 November 2013 diff hist +6 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Vibrational analysis for GaBr3
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-6.gif No edit summary
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-5.gif No edit summary
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-4.gif No edit summary
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-3.gif No edit summary
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-2.gif No edit summary
- 14:3514:35, 17 November 2013 diff hist 0 N File:Pk-gabr3-mode-1.gif No edit summary
- 14:3214:32, 17 November 2013 diff hist +1,362 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Vibrational analysis for GaBr3
- 14:0414:04, 17 November 2013 diff hist +69 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Calculation of association energy
- 12:2112:21, 17 November 2013 diff hist +379 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Calculation of association energy
- 12:0212:02, 17 November 2013 diff hist +6 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Molecular orbital analysis for BH3
- 12:0112:01, 17 November 2013 diff hist 0 N File:Pk-bh3-mo.png No edit summary current
- 12:0012:00, 17 November 2013 diff hist +25 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Molecular orbital analysis for BH3
- 11:4211:42, 17 November 2013 diff hist +169 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Molecular orbital analysis for BH3
- 11:3111:31, 17 November 2013 diff hist +354 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Molecular orbital analysis for BH3
- 10:2910:29, 17 November 2013 diff hist +11 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Molecular orbital analysis for BH3
- 10:2810:28, 17 November 2013 diff hist −1 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Part 1 - Basic optimisations and the effect of metals and ligands on bond lengths
15 November 2013
- 18:2718:27, 15 November 2013 diff hist +318 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Why must you use the same method and basis set for both the optimisation and frequency analysis calculations?
- 18:0418:04, 15 November 2013 diff hist +521 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →What do the "Low frequencies" represent?
- 17:4817:48, 15 November 2013 diff hist +1 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →What is the purpose of carrying out a frequency analysis?
- 17:4817:48, 15 November 2013 diff hist +2,283 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Conclusions
- 17:2917:29, 15 November 2013 diff hist +14 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Part 1 - Basic optimisations and the effect of metals and ligands on bond lengths
- 17:2317:23, 15 November 2013 diff hist +1 Rep:Mod:de403e6c-ea35-4dd5-aec1-fd7e3c51f158 →Energy calculations for NH3BH3