User contributions for Wh1413

29 November 2015

• 13:0113:01, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST2 MODIFIEDANGLES.zip No edit summary current
• 12:5912:59, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST2.zip No edit summary current
• 12:5412:54, 29 November 2015 diff hist 0 N File:WhCHAIR TS GUESS MODREDUNDANT OPTFREQ HF321G.zip No edit summary current
• 12:5412:54, 29 November 2015 diff hist 0 N File:WhCHAIR TS GUESS MODREDUNDANT HF321G.zip No edit summary current
• 12:5212:52, 29 November 2015 diff hist 0 N File:WhCHAIR TS GUESS OPTFREQ HF321G.zip No edit summary current
• 12:4112:41, 29 November 2015 diff hist 0 N File:WhALLYL FRAGMENT HF321G OPT.zip No edit summary current
• 12:3612:36, 29 November 2015 diff hist 0 N File:WhChair ts guess.gjf No edit summary current
• 01:4301:43, 29 November 2015 diff hist +72 Rep:Mod:14willh →Optimisation: QST2 Method
• 01:4101:41, 29 November 2015 diff hist 0 N File:WhQST2 boat failed.png No edit summary current
• 01:3801:38, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST2.LOG No edit summary current
• 01:3601:36, 29 November 2015 diff hist +5 Rep:Mod:14willh →Optimisation: QST2 Method
• 01:1701:17, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: QST2 Method
• 01:1701:17, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: QST2 Method
• 01:1101:11, 29 November 2015 diff hist +61 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
• 01:0701:07, 29 November 2015 diff hist 0 N File:WhIRC 50 Steps.png No edit summary
• 01:0001:00, 29 November 2015 diff hist +1,999 Rep:Mod:14willh →Optimisation: QST3 Method
• 00:5600:56, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST3.LOG No edit summary current
• 00:5500:55, 29 November 2015 diff hist +93 Rep:Mod:14willh →Optimisation: QST3 Method
• 00:5300:53, 29 November 2015 diff hist 0 N File:WhQTS3 boat labelled.png No edit summary current
• 00:4500:45, 29 November 2015 diff hist −7 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:4300:43, 29 November 2015 diff hist +2,000 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:4100:41, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST2 MODIFIEDANGLES.LOG No edit summary current
• 00:3800:38, 29 November 2015 diff hist −66 Rep:Mod:14willh →Optimisation: Eigenvector Following
• 00:3800:38, 29 November 2015 diff hist −53 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:3600:36, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:3600:36, 29 November 2015 diff hist +163 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:3500:35, 29 November 2015 diff hist 0 N File:WhModified prod.png No edit summary current
• 00:3500:35, 29 November 2015 diff hist 0 N File:WhModified react.png No edit summary current
• 00:2900:29, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:2700:27, 29 November 2015 diff hist −80 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:2700:27, 29 November 2015 diff hist +35 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:2600:26, 29 November 2015 diff hist +135 Rep:Mod:14willh →Optimisation: QST2 Method
• 00:2400:24, 29 November 2015 diff hist 0 N File:WhLabelled product.png No edit summary current
• 00:2200:22, 29 November 2015 diff hist 0 N File:WhLabelled reactant.png No edit summary current
• 00:0900:09, 29 November 2015 diff hist +486 Rep:Mod:14willh →Zero-Point Energy Correction
• 00:0400:04, 29 November 2015 diff hist −295 Rep:Mod:14willh →Zero-Point Energy Correction
• 00:0100:01, 29 November 2015 diff hist +334 Rep:Mod:14willh →Zero-Point Energy Correction

28 November 2015

• 23:3723:37, 28 November 2015 diff hist +237 Rep:Mod:14willh →Zero-Point Energy Correction
• 22:5722:57, 28 November 2015 diff hist 0 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
• 22:5622:56, 28 November 2015 diff hist 0 Rep:Mod:14willh →Comparison of Optimisation Methods
• 22:5522:55, 28 November 2015 diff hist 0 Rep:Mod:14willh →Dihedral Angles
• 22:5522:55, 28 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation of the Anti2 Conformer at the HF/3-21G and B3LYP/6-31G* Levels
• 22:5422:54, 28 November 2015 diff hist 0 Rep:Mod:14willh →Optimising the Reactants and Products
• 22:3622:36, 28 November 2015 diff hist +7 Rep:Mod:14willh →DFT --IS DFT or HF best?***Variational theorem, mean field theory, what happens during optimisation?
• 22:3522:35, 28 November 2015 diff hist +88 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
• 22:3522:35, 28 November 2015 diff hist +176 Rep:Mod:14willh →Dihedral Angles
• 22:3422:34, 28 November 2015 diff hist +176 Rep:Mod:14willh →Bond Lengths
• 22:3422:34, 28 November 2015 diff hist +396 Rep:Mod:14willh →Optimising the Reactants and Products
• 22:3322:33, 28 November 2015 diff hist −98 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method
• 22:3122:31, 28 November 2015 diff hist +2 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method