User contributions for Jyc08

23 March 2011

• 13:3013:30, 23 March 2011 diff hist +527 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
• 13:2013:20, 23 March 2011 diff hist −1 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
• 13:1913:19, 23 March 2011 diff hist +146 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
• 13:1813:18, 23 March 2011 diff hist 0 N File:Diels alder MO.jpg No edit summary current
• 13:1813:18, 23 March 2011 diff hist 0 N File:Diels alder MO values.jpg No edit summary current
• 13:1013:10, 23 March 2011 diff hist +1 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
• 13:0813:08, 23 March 2011 diff hist 0 Rep:Jyc08module3 →Optimisation of Initial Guess Structure
• 13:0713:07, 23 March 2011 diff hist 0 N File:Ts bicyclic optfreq AM1.mol No edit summary current
• 12:0712:07, 23 March 2011 diff hist +348 Rep:Jyc08module3 →Activation Energies
• 12:0412:04, 23 March 2011 diff hist 0 N File:Chair REOPT 6 31g SUMMARY.jpg No edit summary current
• 12:0412:04, 23 March 2011 diff hist +184 Rep:Jyc08module3 →Chair
• 12:0112:01, 23 March 2011 diff hist +14 Rep:Jyc08module3 →Chair
• 11:4311:43, 23 March 2011 diff hist +158 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''wrong'''
• 11:4111:41, 23 March 2011 diff hist 0 N File:IRC iii 100 plot 2.jpg No edit summary current
• 11:4111:41, 23 March 2011 diff hist 0 N File:IRC iii 100 plot 1.jpg No edit summary current
• 11:3611:36, 23 March 2011 diff hist +2 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''wrong'''
• 11:3311:33, 23 March 2011 diff hist +91 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''wrong'''
• 11:1011:10, 23 March 2011 diff hist +98 Rep:Jyc08module3 →Mod Redundant Method
• 11:1011:10, 23 March 2011 diff hist 0 N File:Chair ts opt unfrozen labelled.jpg No edit summary current
• 11:0911:09, 23 March 2011 diff hist −132 Rep:Jyc08module3 →Mod Redundant Method
• 11:0711:07, 23 March 2011 diff hist 0 N File:Chair ts opt and freq berny labelled.jpg No edit summary current
• 11:0711:07, 23 March 2011 diff hist +32 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:5210:52, 23 March 2011 diff hist 0 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:5210:52, 23 March 2011 diff hist 0 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:5010:50, 23 March 2011 diff hist +279 m Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:4910:49, 23 March 2011 diff hist 0 N File:CHAIR TS OPT FREQ MOD REDUNDANT UNFROZEN.LOG No edit summary current
• 10:4810:48, 23 March 2011 diff hist +12 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:4710:47, 23 March 2011 diff hist 0 N File:Chair ts opt freq vibration.jpg No edit summary current
• 10:4610:46, 23 March 2011 diff hist +208 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:4510:45, 23 March 2011 diff hist 0 N File:Chair ts opt freq summary.jpg No edit summary current
• 10:4410:44, 23 March 2011 diff hist −459 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 10:4310:43, 23 March 2011 diff hist 0 N File:Chair ts opt and freq mod redundant unfrozen.mol No edit summary current
• 10:4210:42, 23 March 2011 diff hist −4 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 02:3902:39, 23 March 2011 diff hist +2 Rep:Jyc08module3 →Frequency Analysis
• 02:0602:06, 23 March 2011 diff hist +392 Rep:Jyc08module3 →Optimising the "Boat" Transition Structure
• 01:4901:49, 23 March 2011 diff hist +169 Rep:Jyc08module3 →Optimising the "Chair" Transition Structure
• 01:1701:17, 23 March 2011 diff hist +557 Rep:Jyc08module3 →Frequency Analysis
• 00:5300:53, 23 March 2011 diff hist +44 Rep:Jyc08module3 →Frequency Analysis
• 00:2200:22, 23 March 2011 diff hist +1,039 Rep:Jyc08module3 →Frequency Analysis

22 March 2011

• 23:5623:56, 22 March 2011 diff hist +504 Rep:Jyc08module3 →''Anti 2'' Ci Conformation
• 23:3923:39, 22 March 2011 diff hist +455 Rep:Jyc08module3 →''Gauche'' - 1,5-hexadiene optimisation
• 23:2723:27, 22 March 2011 diff hist +724 Rep:Jyc08module3 →''Gauche'' - 1,5-hexadiene optimisation
• 23:0223:02, 22 March 2011 diff hist −1,095 Rep:Jyc08module3 →Cope Rearrangement of 1,5-hexadiene
• 15:0115:01, 22 March 2011 diff hist +470 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''wrong'''
• 11:4511:45, 22 March 2011 diff hist +5 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
• 11:4211:42, 22 March 2011 diff hist +10 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''

21 March 2011

• 20:1820:18, 21 March 2011 diff hist +58 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
• 20:1720:17, 21 March 2011 diff hist 0 N File:IRC unfrozen plot.jpg No edit summary current
• 20:1520:15, 21 March 2011 diff hist +492 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''
• 19:4519:45, 21 March 2011 diff hist −14 Rep:Jyc08module3 →IRC (Intrinsic Reaction Coordinate) Method '''right'''