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User contributions for Jyc08

Results for Jyc08 talk block log uploads logs

A user with 1,283 edits. Account created on 15 December 2008.

17:5017:50, 21 March 2011 diff hist −3 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
17:4217:42, 21 March 2011 diff hist +256 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
17:4117:41, 21 March 2011 diff hist 0 N File:TS BICYCLIC OPTFREQ AM1.LOG No edit summary current
17:3917:39, 21 March 2011 diff hist +290 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
17:3717:37, 21 March 2011 diff hist 0 N File:Ts bicyclic optfreq AM1 vibration value.jpg No edit summary current
17:3617:36, 21 March 2011 diff hist 0 N File:Ts bicyclic optfreq AM1 summary.jpg No edit summary current
17:3417:34, 21 March 2011 diff hist +262 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
17:0817:08, 21 March 2011 diff hist +99 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
17:0717:07, 21 March 2011 diff hist 0 N File:Chair IRCstepsize 5 calc all penultimate graphs.jpg No edit summary current
17:0617:06, 21 March 2011 diff hist +414 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:5416:54, 21 March 2011 diff hist 0 N File:Chair IRC calc all penultimate graphs.jpg No edit summary current
16:5116:51, 21 March 2011 diff hist +375 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:3316:33, 21 March 2011 diff hist +318 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:3116:31, 21 March 2011 diff hist 0 N File:Chair IRC final structure.mol No edit summary current
16:3016:30, 21 March 2011 diff hist 0 N File:Chair IRC penultimate structure.mol No edit summary current
16:2816:28, 21 March 2011 diff hist +43 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:2716:27, 21 March 2011 diff hist +111 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:2716:27, 21 March 2011 diff hist 0 N File:Chair IRC final structure.jpg No edit summary current
16:2616:26, 21 March 2011 diff hist 0 N File:Chair IRC penultimate structure.jpg No edit summary current
16:2116:21, 21 March 2011 diff hist +181 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
16:1416:14, 21 March 2011 diff hist −263 Rep:Jyc08module3 →Optimising the "Boat" Transition Structure
16:1016:10, 21 March 2011 diff hist 0 Rep:Jyc08module3 →Optimising the "Boat" Transition Structure
16:0716:07, 21 March 2011 diff hist −249 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
15:3415:34, 21 March 2011 diff hist +6 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
15:3215:32, 21 March 2011 diff hist +576 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method
15:3215:32, 21 March 2011 diff hist 0 N File:Chair IRC ts opt and freq berny graphs.jpg No edit summary current
13:5313:53, 21 March 2011 diff hist 0 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
13:5113:51, 21 March 2011 diff hist +12 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
13:5013:50, 21 March 2011 diff hist 0 N File:CHAIR TS OPT AND FREQ BERNY.LOG No edit summary current
13:1713:17, 21 March 2011 diff hist +4 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
13:1613:16, 21 March 2011 diff hist 0 N File:Chair ts opt mod redundant unfrozen summary.jpg No edit summary current
11:4511:45, 21 March 2011 diff hist +6 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
11:4411:44, 21 March 2011 diff hist +36 Rep:Jyc08module3 →Optimisation of Initial Guess Structure

19:0819:08, 20 March 2011 diff hist −6 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
19:0719:07, 20 March 2011 diff hist +171 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
19:0619:06, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq DFT 631G virbrational frequencies.jpg No edit summary current
19:0619:06, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq DFT 631G summary.jpg No edit summary current
19:0519:05, 20 March 2011 diff hist +288 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:3718:37, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq HF 321G.out No edit summary current
18:3518:35, 20 March 2011 diff hist +12 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:3318:33, 20 March 2011 diff hist +258 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:3018:30, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq HF 321G vibrational freq values.jpg No edit summary current
18:2818:28, 20 March 2011 diff hist +19 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:2218:22, 20 March 2011 diff hist +39 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:2118:21, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq HF 321G summary.jpg No edit summary current
18:1918:19, 20 March 2011 diff hist +180 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
18:1818:18, 20 March 2011 diff hist 0 N File:Ts bicyclic optfreq HF 321G.mol No edit summary current
18:1718:17, 20 March 2011 diff hist +622 Rep:Jyc08module3 →Computation of the T.S. Geometry and Examination of the Reaction Path
17:2117:21, 20 March 2011 diff hist +44 Rep:Jyc08module3 →The Diels Alder Cycloaddition
17:2017:20, 20 March 2011 diff hist 0 N File:TS guess.gif No edit summary current

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