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User contributions for Wh1413

Results for Wh1413 talk block log uploads logs

A user with 954 edits. Account created on 22 November 2015.

20:3620:36, 29 November 2015 diff hist 0 N File:WhIRC approach3.gif No edit summary current
20:3520:35, 29 November 2015 diff hist +77 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
20:3420:34, 29 November 2015 diff hist 0 N File:WhIRC APPROACH3.zip No edit summary current
20:3220:32, 29 November 2015 diff hist +10 Rep:Mod:14willh →Reaction Activation Energies
20:3220:32, 29 November 2015 diff hist +66 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
20:3020:30, 29 November 2015 diff hist −7 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
20:2920:29, 29 November 2015 diff hist +63 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
20:2820:28, 29 November 2015 diff hist +202 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
19:5419:54, 29 November 2015 diff hist +927 Rep:Mod:14willh →IRC: Compute the Force Constant at Every n=1 Steps
19:2819:28, 29 November 2015 diff hist +84 Rep:Mod:14willh →IRC: Minimisation From the Last Point on the IRC
19:2519:25, 29 November 2015 diff hist +76 Rep:Mod:14willh →IRC: Minimisation From the Last Point on the IRC
19:2519:25, 29 November 2015 diff hist 0 N File:WhIRC APPROACH1.zip No edit summary current
19:2119:21, 29 November 2015 diff hist +64 Rep:Mod:14willh →IRC: Minimisation From the Last Point on the IRC
19:0819:08, 29 November 2015 diff hist −12 Rep:Mod:14willh →IRC: Minimisation From the Last Point on the IRC
19:0419:04, 29 November 2015 diff hist +13 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
19:0219:02, 29 November 2015 diff hist +140 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
18:0418:04, 29 November 2015 diff hist +60 Rep:Mod:14willh →IRC: Restart the IRC with More Steps
18:0218:02, 29 November 2015 diff hist −3 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
18:0118:01, 29 November 2015 diff hist +59 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
17:5717:57, 29 November 2015 diff hist +12 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
17:5517:55, 29 November 2015 diff hist +638 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
17:4617:46, 29 November 2015 diff hist 0 N File:WhIRC 50 RMS gradient path.png No edit summary current
17:4517:45, 29 November 2015 diff hist 0 N File:WhIRC 50 energy path.png No edit summary current
17:4517:45, 29 November 2015 diff hist 0 N File:WhIRC 50 Steps geometry.png No edit summary current
16:5316:53, 29 November 2015 diff hist 0 File:WhIRC 50 Steps.png Wh1413 uploaded a new version of File:WhIRC 50 Steps.png current
16:4916:49, 29 November 2015 diff hist 0 N File:WhChair ts guess IRC forward.zip No edit summary current
16:2316:23, 29 November 2015 diff hist +335 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
15:2615:26, 29 November 2015 diff hist +102 Rep:Mod:14willh →DFT --IS DFT or HF best?***Variational theorem, mean field theory, what happens during optimisation?
14:1214:12, 29 November 2015 diff hist −2,018 Rep:Mod:14willh →Optimisation: QST3 Method
14:0914:09, 29 November 2015 diff hist −4 Rep:Mod:14willh →Zero-Point Energy Correction
14:0914:09, 29 November 2015 diff hist −2,440 Rep:Mod:14willh →Zero-Point Energy Correction
14:0514:05, 29 November 2015 diff hist +1 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
14:0514:05, 29 November 2015 diff hist +89 Rep:Mod:14willh →Intrinsic Reaction Coordinate (IRC)
14:0314:03, 29 November 2015 diff hist −47 Rep:Mod:14willh →Optimisation: QST3 Method
14:0214:02, 29 November 2015 diff hist +1 Rep:Mod:14willh →Optimisation: QST2 Method
14:0114:01, 29 November 2015 diff hist +78 Rep:Mod:14willh →Optimisation: QST3 Method
13:5813:58, 29 November 2015 diff hist +173 Rep:Mod:14willh →Optimisation: QST2 Method
13:5113:51, 29 November 2015 diff hist −12 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method
13:4913:49, 29 November 2015 diff hist +113 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method
13:4713:47, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method
13:4613:46, 29 November 2015 diff hist +74 Rep:Mod:14willh →Optimisation: Frozen Coordinate Method
13:4313:43, 29 November 2015 diff hist 0 Rep:Mod:14willh →Optimisation: Eigenvector Following
13:4113:41, 29 November 2015 diff hist +78 Rep:Mod:14willh →Optimisation: Eigenvector Following
13:3513:35, 29 November 2015 diff hist +171 Rep:Mod:14willh →Optimising the "Chair" and "Boat" Transition Structures
13:1813:18, 29 November 2015 diff hist −1 Rep:Mod:14willh →Optimisation: QST2 Method
13:1713:17, 29 November 2015 diff hist +1 Rep:Mod:14willh →Optimisation: QST2 Method
13:1613:16, 29 November 2015 diff hist +86 Rep:Mod:14willh →Optimisation: QST2 Method
13:1313:13, 29 November 2015 diff hist 0 N File:WhModified QST2 TS.png No edit summary current
13:0413:04, 29 November 2015 diff hist 0 N File:WhCHAIR TS GUESS IRC FORWARD.zip No edit summary current
13:0213:02, 29 November 2015 diff hist 0 N File:WhBOAT ANTI2 QST3.zip No edit summary current

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