User contributions for Wh1413

2 December 2015

• 18:2618:26, 2 December 2015 diff hist +49 Rep:Mod:14willh →The Cope Rearrangement
• 18:1918:19, 2 December 2015 diff hist +80 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
• 18:1818:18, 2 December 2015 diff hist +54 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
• 18:1418:14, 2 December 2015 diff hist +238 Rep:Mod:14willh →The Cope Rearrangement
• 17:4217:42, 2 December 2015 diff hist +49 Rep:Mod:14willh →Activation Energies
• 17:4117:41, 2 December 2015 diff hist +60 Rep:Mod:14willh →Reoptimisation Using DFT
• 17:4017:40, 2 December 2015 diff hist +608 Rep:Mod:14willh →Reoptimised Geometries
• 17:1517:15, 2 December 2015 diff hist −1 Rep:Mod:14willh →Reoptimised Geometries
• 17:1317:13, 2 December 2015 diff hist +371 Rep:Mod:14willh →Reoptimised Geometries
• 17:1017:10, 2 December 2015 diff hist +27 Rep:Mod:14willh →Reoptimised Geometries
• 17:0817:08, 2 December 2015 diff hist +78 Rep:Mod:14willh →Reoptimised Geometries
• 17:0117:01, 2 December 2015 diff hist +26 Rep:Mod:14willh →Reoptimised Geometries
• 16:5416:54, 2 December 2015 diff hist +89 Rep:Mod:14willh →Reoptimised Geometries
• 16:5416:54, 2 December 2015 diff hist +8 Rep:Mod:14willh →Reoptimised Geometries
• 16:5316:53, 2 December 2015 diff hist +44 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:5316:53, 2 December 2015 diff hist +37 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:5216:52, 2 December 2015 diff hist +37 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:4516:45, 2 December 2015 diff hist +84 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:4516:45, 2 December 2015 diff hist 0 N File:WhChair ts guess optfreq B3LYP621Gd.zip No edit summary current
• 16:4216:42, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3916:39, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3816:38, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3816:38, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3616:36, 2 December 2015 diff hist +3 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3616:36, 2 December 2015 diff hist +3 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3516:35, 2 December 2015 diff hist +182 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3416:34, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3316:33, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3216:32, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3116:31, 2 December 2015 diff hist +39 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:3016:30, 2 December 2015 diff hist +66 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:2816:28, 2 December 2015 diff hist +81 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:2716:27, 2 December 2015 diff hist +80 Rep:Mod:14willh →Reoptimisation Using DFT
• 16:2516:25, 2 December 2015 diff hist +17 Rep:Mod:14willh →Optimising the Reactants and Products
• 16:2216:22, 2 December 2015 diff hist +267 Rep:Mod:14willh →Reoptimised Geometries
• 16:1816:18, 2 December 2015 diff hist +137 Rep:Mod:14willh →Reoptimised Geometries
• 16:1016:10, 2 December 2015 diff hist +1,077 Rep:Mod:14willh →Reaction Activation Energies
• 15:4515:45, 2 December 2015 diff hist +118 Rep:Mod:14willh →Reaction Activation Energies
• 15:4015:40, 2 December 2015 diff hist +35 Rep:Mod:14willh →DFT
• 15:1215:12, 2 December 2015 diff hist +589 Rep:Mod:14willh →Reaction Activation Energies
• 15:0215:02, 2 December 2015 diff hist 0 Rep:Mod:14willh →Reaction Activation Energies
• 14:5814:58, 2 December 2015 diff hist +1,405 Rep:Mod:14willh →Reaction Activation Energies
• 14:2514:25, 2 December 2015 diff hist −581 Rep:Mod:14willh →Reaction Activation Energies
• 14:1814:18, 2 December 2015 diff hist −252 Rep:Mod:14willh →Reaction Activation Energies
• 14:1214:12, 2 December 2015 diff hist +1,504 Rep:Mod:14willh →Reaction Activation Energies

30 November 2015

• 08:4508:45, 30 November 2015 diff hist −68 Rep:Mod:14willh →Optimising the Reactants and Products
• 08:4408:44, 30 November 2015 diff hist −252 Rep:Mod:14willh →Comparison of HF and DFT
• 08:4308:43, 30 November 2015 diff hist 0 Rep:Mod:14willh →DFT --IS DFT or HF best?
• 08:3908:39, 30 November 2015 diff hist −109 Rep:Mod:14willh →Hartree-Fock Method
• 08:3108:31, 30 November 2015 diff hist 0 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps