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User contributions for Cbl08

Results for Cbl08 talk block log uploads logs

A user with 776 edits. Account created on 16 November 2010.

02:3702:37, 16 December 2010 diff hist 0 N File:Cbl actual boat opted+freqed.out No edit summary current
02:2702:27, 16 December 2010 diff hist +3 Rep:Mod:bgasuki →G) Activation Energy

23:5123:51, 15 December 2010 diff hist +17 Rep:Mod:bgasuki →G) Activation Energy
23:4523:45, 15 December 2010 diff hist +1,076 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
22:2022:20, 15 December 2010 diff hist 0 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
22:1822:18, 15 December 2010 diff hist −134 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
22:1822:18, 15 December 2010 diff hist +707 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
22:0622:06, 15 December 2010 diff hist −306 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
22:0522:05, 15 December 2010 diff hist −1 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
22:0422:04, 15 December 2010 diff hist 0 N File:Cbl fail boat model 3.mol No edit summary current
22:0322:03, 15 December 2010 diff hist −2 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
22:0022:00, 15 December 2010 diff hist −58 Rep:Mod:bgasuki →Optimisation of Chair and Boat transition state
21:5121:51, 15 December 2010 diff hist +80 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
21:4921:49, 15 December 2010 diff hist +44 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
21:4621:46, 15 December 2010 diff hist +49 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
21:4421:44, 15 December 2010 diff hist +19 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
21:4321:43, 15 December 2010 diff hist 0 N File:IRC chair FC always opted 2.mol No edit summary current
21:4121:41, 15 December 2010 diff hist +945 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
21:3721:37, 15 December 2010 diff hist 0 N File:Cbl freeze coordinate opted.mol No edit summary current
21:3721:37, 15 December 2010 diff hist 0 N File:Freeze coordinate opted.mol No edit summary current
21:3221:32, 15 December 2010 diff hist 0 N File:IRC chair FC always opted.mol No edit summary current
21:3221:32, 15 December 2010 diff hist 0 N File:IRC chair FC once opted.mol No edit summary current
21:2921:29, 15 December 2010 diff hist +2 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
21:1521:15, 15 December 2010 diff hist +1,485 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
21:1321:13, 15 December 2010 diff hist 0 N File:Cbl FC always grad norm plot.png No edit summary current
21:1321:13, 15 December 2010 diff hist 0 N File:Cbl FC always total energy plot.png No edit summary current
21:1321:13, 15 December 2010 diff hist 0 N File:Cbl FC once rms grad norm plot.png No edit summary current
21:1321:13, 15 December 2010 diff hist 0 N File:Cbl FC once total energy plot.png No edit summary current
20:1920:19, 15 December 2010 diff hist −160 Rep:Mod:bgasuki →pre
20:1820:18, 15 December 2010 diff hist +148 Rep:Mod:bgasuki →F) Intrinsic Reaction Coordinate
20:1820:18, 15 December 2010 diff hist +2 Rep:Mod:bgasuki →pre
20:1620:16, 15 December 2010 diff hist −555 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
20:1520:15, 15 December 2010 diff hist +1,678 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
20:1420:14, 15 December 2010 diff hist 0 N File:Cbl actual boat pic.png No edit summary current
20:1420:14, 15 December 2010 diff hist 0 N File:Actual boat pic.png No edit summary current
20:1320:13, 15 December 2010 diff hist 0 N File:Cbl actual boat model 2.mol No edit summary current
20:0920:09, 15 December 2010 diff hist 0 N File:Cbl fail boat model 2.mol No edit summary current
20:0520:05, 15 December 2010 diff hist +8 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
20:0420:04, 15 December 2010 diff hist +18 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
19:3619:36, 15 December 2010 diff hist −70 Rep:Mod:bgasuki →E) Optimisation of Boat Transition Structure with QST2 method
18:3718:37, 15 December 2010 diff hist +812 Rep:Mod:bgasuki →The Cope Rearrangement
18:3718:37, 15 December 2010 diff hist 0 N File:Actual boat comparison.png No edit summary current
18:3218:32, 15 December 2010 diff hist 0 N File:Fail boat pic.png No edit summary current
18:3218:32, 15 December 2010 diff hist −7 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
18:2818:28, 15 December 2010 diff hist +1,338 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
18:2818:28, 15 December 2010 diff hist 0 N File:Fail boat comparison.png No edit summary current
18:2618:26, 15 December 2010 diff hist −75 Rep:Mod:bgasuki →B) Optimisation of a guessed Chair structure to a Transition State (Berny)
18:2518:25, 15 December 2010 diff hist 0 N File:Cbl fail boat model.mol No edit summary current
18:1518:15, 15 December 2010 diff hist +4 Rep:Mod:bgasuki →C & D) Optimisation of Chair Transition Structure with Frozen Coordinate method
18:1318:13, 15 December 2010 diff hist +5 Rep:Mod:bgasuki →F) Comparison between Optimisation at HF/3-21G and DFT-B3LYP/6-31G Level

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