User contributions for Trm08

14:4714:47, 13 December 2010 diff hist 0 N File:ANTI2HEXADIENE FREQWITHNEWBASISSET.mol No edit summary current
14:4514:45, 13 December 2010 diff hist 0 N File:ALTEREDGAUCHEHEXADIENE OPT.mol No edit summary current
14:4014:40, 13 December 2010 diff hist 0 N File:GAUCHEHEXADIENE OPT.mol No edit summary current
14:3814:38, 13 December 2010 diff hist 0 N File:ANTI4HEXADIENE OPT.mol No edit summary current
14:3514:35, 13 December 2010 diff hist +2,432 Rep:Mod:trm08physical →'''Part 1 - Optimising the Reactants and Products'''
14:3514:35, 13 December 2010 diff hist 0 N File:Gaucheeffect pt1.png No edit summary current
13:4013:40, 13 December 2010 diff hist +214 N Rep:Mod:trm08physical New page: ==='''Physical Computational Chemistry'''=== ===='''Introduction'''==== ===='''Part 1 - Optimising the Reactants and Products'''==== ===='''Part 2 - Optimising the 'Boat' and 'Chair' Tr...

15:5615:56, 7 December 2010 diff hist +440 Rep:Mod:trm08inorganic →'''Aim: To investigate the inert pair effect as you go down group 13 and see how the sp character of the bonds change quantitatively, how the MO’s change and how the geometries change.'''
15:5215:52, 7 December 2010 diff hist +158 Rep:Mod:trm08inorganic →'''MINI PROJECT'''
15:4715:47, 7 December 2010 diff hist +494 Rep:Mod:trm08inorganic →'''Computational Chemistry Module 2: Bonding (Ab initio and density functional molecular orbital)'''
15:3915:39, 7 December 2010 diff hist +832 Rep:Mod:trm08inorganic →'''Aim: To investigate the inert pair effect as you go down group 13 and see how the sp character of the bonds change quantitatively, how the MO’s change and how the geometries change.'''
14:5814:58, 7 December 2010 diff hist −11 Rep:Mod:trm08inorganic →'''Aim: to optimise the ground state structure of TlBr3 when the point group of the molecule is set to D3h and to confirm that this structure is a minimum by frequency analysis.'''
14:4914:49, 7 December 2010 diff hist −3 Rep:Mod:trm08inorganic →'''Aim: to optimise the ground state structure of TlBr3 when the point group of the molecule is set to D3h and to confirm that this structure is a minimum by frequency analysis.'''
14:4914:49, 7 December 2010 diff hist +31 Rep:Mod:trm08inorganic →'''Computational Chemistry Module 2: Bonding (Ab initio and density functional molecular orbital)'''
14:4814:48, 7 December 2010 diff hist +3,591 Rep:Mod:trm08inorganic →'''Aim: To investigate the inert pair effect as you go down group 13 and see how the sp character of the bonds change quantitatively, how the MO’s change and how the geometries change.'''
14:4714:47, 7 December 2010 diff hist 0 N File:Graph1trm08.png No edit summary current
14:4614:46, 7 December 2010 diff hist 0 N File:Breathingfreqs.png No edit summary current
14:4414:44, 7 December 2010 diff hist 0 N File:Orbitalshiftcl.png No edit summary current
14:4214:42, 7 December 2010 diff hist 0 N File:Trivalent table.png No edit summary current
14:4114:41, 7 December 2010 diff hist +4,876 Rep:Mod:trm08inorganic →'''Aim: Use computational methods to predict the relative stabilities of the two isomers and to analyse their vibrational modes so that the experimental IR spectra can be explained.'''
14:3814:38, 7 December 2010 diff hist +1,639 Rep:Mod:trm08inorganic →'''Aim: Use computational methods to predict the relative stabilities of the two isomers and to analyse their vibrational modes so that the experimental IR spectra can be explained.'''
14:3814:38, 7 December 2010 diff hist 0 N File:Cisrotation.png No edit summary current
14:3714:37, 7 December 2010 diff hist 0 N File:Transrotation.png No edit summary current
14:3514:35, 7 December 2010 diff hist 0 N File:Rotationpiccie.png No edit summary current
14:3414:34, 7 December 2010 diff hist +1,634 Rep:Mod:trm08inorganic →'''Aim: Use computational methods to predict the relative stabilities of the two isomers and to analyse their vibrational modes so that the experimental IR spectra can be explained.'''
14:3314:33, 7 December 2010 diff hist +3 Rep:Mod:trm08inorganic /* '''Aim: to optimise the ground state structure of BH3, to confirm that this structure is a minimum by frequency analysis and from this to determine the vibrational spectrum and compare it to the literature spectrum. Once this is complete to draw t
14:3314:33, 7 December 2010 diff hist +514 Rep:Mod:trm08inorganic →'''Aim: Use computational methods to predict the relative stabilities of the two isomers and to analyse their vibrational modes so that the experimental IR spectra can be explained.'''
14:3314:33, 7 December 2010 diff hist 0 N File:Irspec3.png No edit summary current
14:3214:32, 7 December 2010 diff hist 0 N File:Irspec2.png No edit summary current
14:3014:30, 7 December 2010 diff hist 0 N File:Stabilisecisisomer.png No edit summary current
14:2914:29, 7 December 2010 diff hist +5,482 Rep:Mod:trm08inorganic /* '''Aim: to optimise the ground state structure of BH3, to confirm that this structure is a minimum by frequency analysis and from this to determine the vibrational spectrum and compare it to the literature spectrum. Once this is complete to draw t
14:2614:26, 7 December 2010 diff hist +2,878 Rep:Mod:trm08inorganic /* '''Aim: to optimise the ground state structure of BH3, to confirm that this structure is a minimum by frequency analysis and from this to determine the vibrational spectrum and compare it to the literature spectrum. Once this is complete to draw t
14:2514:25, 7 December 2010 diff hist 0 N File:Relativeorbitalenergytable.png No edit summary current
14:2314:23, 7 December 2010 diff hist 0 N File:Bh3motrm08.png No edit summary current
14:2114:21, 7 December 2010 diff hist 0 N File:Ir spectrum 1.png No edit summary current
14:1814:18, 7 December 2010 diff hist +31 Rep:Mod:trm08inorganic /* '''Aim: to optimise the ground state structure of BH3, to confirm that this structure is a minimum by frequency analysis and from this to determine the vibrational spectrum and compare it to the literature spectrum. Once this is complete to draw t
14:1814:18, 7 December 2010 diff hist 0 N File:Vibration table.png No edit summary current
14:0414:04, 7 December 2010 diff hist +6 Rep:Mod:trm08inorganic →'''Aim: to optimise the ground state structure of TlBr3 when the point group of the molecule is set to D3h and to confirm that this structure is a minimum by frequency analysis.'''
14:0314:03, 7 December 2010 diff hist +1,124 Rep:Mod:trm08inorganic →'''Aim: to optimise the ground state structure of TlBr3 when the point group of the molecule is set to D3h and to confirm that this structure is a minimum by frequency analysis.'''

15:4515:45, 6 December 2010 diff hist +982 Rep:Mod:trm08inorganic →'''Aim: to optimise the ground state structure of TlBr3 when the point group of the molecule is set to D3h and to confirm that this structure is a minimum by frequency analysis.'''
15:4415:44, 6 December 2010 diff hist +4,791 N Rep:Mod:trm08inorganic New page: ==='''Computational Chemistry Module 2: Bonding (Ab initio and density functional molecular orbital)'''=== ===='''Part 1 – Optimising structures, frequency analysis, IR spectra and MO ...

14:4614:46, 26 November 2010 diff hist +4 Rep:Mod:trm08 →References
14:4614:46, 26 November 2010 diff hist +125 Rep:Mod:trm08 →'''Part 2 - Structure based Mini project using DFT-based Molecular orbital methods'''
14:3814:38, 26 November 2010 diff hist +22 Rep:Mod:trm08 →'''Part 2 - Structure based Mini project using DFT-based Molecular orbital methods'''
14:3614:36, 26 November 2010 diff hist +8 Rep:Mod:trm08 →'''Part 2 - Structure based Mini project using DFT-based Molecular orbital methods'''
14:3614:36, 26 November 2010 diff hist 0 N File:NEW NMR trm08.png No edit summary current
14:3514:35, 26 November 2010 diff hist 0 N File:NEW NMR 1 trm08.png No edit summary current
14:3114:31, 26 November 2010 diff hist +274 Rep:Mod:trm08 →'''Part 2 - Structure based Mini project using DFT-based Molecular orbital methods'''
14:3114:31, 26 November 2010 diff hist 0 N File:Transnmr.mol No edit summary current
14:2914:29, 26 November 2010 diff hist 0 N File:Cis2nmr.mol No edit summary current

13 December 2010

7 December 2010

6 December 2010

26 November 2010