User contributions for Ft311

22 October 2013

• 13:5913:59, 22 October 2013 diff hist +331 Rep:Mod:fred234 →IR spectrum
• 13:5113:51, 22 October 2013 diff hist +22 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 13:5013:50, 22 October 2013 diff hist 0 Rep:Mod:fred234 →IR spectrum
• 13:4913:49, 22 October 2013 diff hist +84 Rep:Mod:fred234 →Frequency analysis
• 13:4913:49, 22 October 2013 diff hist 0 N File:1,5-hexadiene frequency anti2 B3LYP6-31Gd IR.PNG No edit summary current
• 12:4912:49, 22 October 2013 diff hist +24 Rep:Mod:fred234 →Comparison with appendix
• 12:4812:48, 22 October 2013 diff hist −15 Rep:Mod:fred234 →Optimizing the Reactants and Products
• 12:4712:47, 22 October 2013 diff hist −4 Rep:Mod:fred234 →DFT optimisation of anti2
• 12:2112:21, 22 October 2013 diff hist 0 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 12:2012:20, 22 October 2013 diff hist +6 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 12:2012:20, 22 October 2013 diff hist +4 Rep:Mod:fred234 →DFT optimisation of anti2
• 12:1912:19, 22 October 2013 diff hist +615 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 11:3711:37, 22 October 2013 diff hist −1 Rep:Mod:fred234 →Comparison with appendix
• 11:3611:36, 22 October 2013 diff hist +8 Rep:Mod:fred234 →Comparison with appendix

21 October 2013

• 21:3821:38, 21 October 2013 diff hist +2 Rep:Mod:fred234 →Comparison with appendix
• 21:3721:37, 21 October 2013 diff hist 0 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 21:3721:37, 21 October 2013 diff hist +1 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 21:3621:36, 21 October 2013 diff hist +2 Rep:Mod:fred234 →1,5-hexadiene (gauche)
• 21:3521:35, 21 October 2013 diff hist +1 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 21:2621:26, 21 October 2013 diff hist 0 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 21:2521:25, 21 October 2013 diff hist +277 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 21:1321:13, 21 October 2013 diff hist −1 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 21:0221:02, 21 October 2013 diff hist +1 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 21:0021:00, 21 October 2013 diff hist −13 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 20:5820:58, 21 October 2013 diff hist +29 Rep:Mod:fred234 →1,5-hexadiene (gauche)
• 20:5520:55, 21 October 2013 diff hist +1 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 19:0519:05, 21 October 2013 diff hist −1 Rep:Mod:fred234 →Optimizing the Reactants and Products
• 19:0519:05, 21 October 2013 diff hist −1 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 19:0419:04, 21 October 2013 diff hist +226 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
• 19:0119:01, 21 October 2013 diff hist 0 File:Lowest energy conformer.PNG uploaded a new version of "File:Lowest energy conformer.PNG" current
• 18:2818:28, 21 October 2013 diff hist 0 N File:Lowest energy conformer.PNG No edit summary
• 18:2718:27, 21 October 2013 diff hist +201 Rep:Mod:fred234 →1,5-hexadiene (gauche)
• 18:1118:11, 21 October 2013 diff hist +130 Rep:Mod:fred234 →1,5-hexadiene (gauche)
• 17:1017:10, 21 October 2013 diff hist +254 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 15:1015:10, 21 October 2013 diff hist +154 Rep:Mod:fred234 →Optimizing the Reactants and Products
• 14:5614:56, 21 October 2013 diff hist +76 N Rep:Mod:fred234 Created page with "=Physical Computational Chemistry= =Optimizing the Reactants and Products="

18 October 2013

• 15:1615:16, 18 October 2013 diff hist 0 Rep:Mod:fred123 →Molecular Orbitals of [N(CH3)4]+
• 14:5814:58, 18 October 2013 diff hist +11 Rep:Mod:fred123 →Has the energy of these orbitals moved?
• 14:5814:58, 18 October 2013 diff hist +144 Rep:Mod:fred123 →Has the energy of these orbitals moved?
• 14:5514:55, 18 October 2013 diff hist −52 Rep:Mod:fred123 →N(CH3)3(CH2CN)]+
• 14:5414:54, 18 October 2013 diff hist −100 Rep:Mod:fred123 →GaBr3 Optimization (LanL2DZ basis set)
• 14:5214:52, 18 October 2013 diff hist +42 Rep:Mod:fred123 →Analysis of [N(CH3)3(CH2)CN]+
• 14:5114:51, 18 October 2013 diff hist +42 Rep:Mod:fred123 →Summary table
• 14:5014:50, 18 October 2013 diff hist +11 Rep:Mod:fred123 →Optimisation of [N(CH3)4]+
• 14:5014:50, 18 October 2013 diff hist +11 Rep:Mod:fred123 →Optimisation of [P(CH3)4]+
• 14:5014:50, 18 October 2013 diff hist +44 Rep:Mod:fred123 →Optimisation of [S(CH3)3]+
• 14:4914:49, 18 October 2013 diff hist 0 Rep:Mod:fred123 →Optimisation of [S(CH3)3]+
• 14:4814:48, 18 October 2013 diff hist 0 Rep:Mod:fred123 →Are there any significant differences between the real and LCAO MOs?
• 14:4514:45, 18 October 2013 diff hist +47 Rep:Mod:fred123 →What do the "Low frequencies" represent?
• 14:2514:25, 18 October 2013 diff hist +48 Rep:Mod:fred123 →Why must you use the same method and basis set for both the optimisation and frequency analysis calculations?