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24 March 2010
- 17:5617:56, 24 March 2010 diff hist +384 Rep:Mod:DAAO phys →Activation Energies for the Transition Structures
- 17:3517:35, 24 March 2010 diff hist +1,357 Rep:Mod:DAAO phys →Activation Energies for the Transition Structures
- 17:3317:33, 24 March 2010 diff hist 0 N File:DAAO boat Ea output.png No edit summary current
- 17:3117:31, 24 March 2010 diff hist 0 N File:DAAO chair Ea output.png No edit summary current
- 17:3117:31, 24 March 2010 diff hist 0 N File:DAAO boat Ea vib.png No edit summary current
- 17:2917:29, 24 March 2010 diff hist 0 N File:DAAO chair Ea vib.png No edit summary current
- 17:2817:28, 24 March 2010 diff hist 0 N File:DAAO boat Ea IR.png No edit summary current
- 17:2717:27, 24 March 2010 diff hist 0 N File:DAAO chair Ea IR.png No edit summary current
- 17:2517:25, 24 March 2010 diff hist 0 N File:DAAO boat Ea calc summary.png No edit summary current
- 17:2417:24, 24 March 2010 diff hist 0 N File:DAAO boat reopt.mol No edit summary current
- 17:2317:23, 24 March 2010 diff hist 0 N File:DAAO boat reopt.jpg No edit summary current
- 17:1517:15, 24 March 2010 diff hist 0 N File:DAAO chair Ea calc summary.png No edit summary current
- 17:1317:13, 24 March 2010 diff hist 0 N File:DAAO chair reopt.mol No edit summary current
- 17:1217:12, 24 March 2010 diff hist 0 N File:DAAO chair reopt.jpg No edit summary current
- 16:3816:38, 24 March 2010 diff hist +57 Rep:Mod:DAAO phys →<u>Approach 3: Redo IRC Computing Force Constants at Every Step</u>
- 16:3516:35, 24 March 2010 diff hist +491 Rep:Mod:DAAO phys →<u>Approach 3: Redo IRC Computing Force Constants at Every Step</u>
- 16:3416:34, 24 March 2010 diff hist 0 N File:DAAO boat IRC app3 calc summary.png No edit summary current
- 16:3216:32, 24 March 2010 diff hist 0 N File:DAAO boat IRC app3 graphs.png No edit summary current
- 16:3116:31, 24 March 2010 diff hist 0 N File:DAAO boat IRC app3.mol No edit summary current
- 16:3016:30, 24 March 2010 diff hist 0 N File:DAAO boat IRC app3.jpg No edit summary current
- 16:2616:26, 24 March 2010 diff hist +612 Rep:Mod:DAAO phys →<u>Approach 2: Restart IRC & Increase Number of Iterations</u>
- 16:2216:22, 24 March 2010 diff hist 0 N File:DAAO boat IRC app2 graphs.png No edit summary current
- 16:2216:22, 24 March 2010 diff hist 0 N File:DAAO boat IRC app2 calc summary.png No edit summary current
- 16:2016:20, 24 March 2010 diff hist 0 N File:DAAO boat IRC app2.mol No edit summary current
- 16:1916:19, 24 March 2010 diff hist 0 N File:DAAO boat IRC app2.jpg No edit summary current
- 16:1316:13, 24 March 2010 diff hist +86 Rep:Mod:DAAO phys →Intrinsic Reaction Coordinate (IRC) Method for 'Boat' Transition State
- 16:0816:08, 24 March 2010 diff hist +478 Rep:Mod:DAAO phys →<u>Approach 1: Run a Normal Minimisation</u>
- 16:0516:05, 24 March 2010 diff hist 0 N File:DAAO boat app1 converged.png No edit summary current
- 16:0216:02, 24 March 2010 diff hist 0 N File:DAAO boat IRC app1 calc summary.png No edit summary current
- 16:0016:00, 24 March 2010 diff hist 0 N File:DAAO boat IRC app1.mol No edit summary current
- 16:0016:00, 24 March 2010 diff hist 0 N File:DAAO boat IRC app1.jpg No edit summary current
- 15:3515:35, 24 March 2010 diff hist +9 Rep:Mod:DAAO phys →Approach 1: Run a Normal Minimisation
- 15:3515:35, 24 March 2010 diff hist +1,198 Rep:Mod:DAAO phys →Intrinsic Reaction Coordinate (IRC) Method for 'Boat' Transition State
- 15:3315:33, 24 March 2010 diff hist +149 Rep:Mod:DAAO phys →Intrinsic Reaction Coordinate (IRC) Method for the 'Chair' Transition Structure
- 15:1215:12, 24 March 2010 diff hist 0 N File:DAAO Boat IRC 50 graphs.png No edit summary current
- 15:1115:11, 24 March 2010 diff hist 0 N File:Boat IRC 50.mol No edit summary current
- 15:1015:10, 24 March 2010 diff hist 0 N File:Boat IRC 50.jpg No edit summary current
- 15:1015:10, 24 March 2010 diff hist 0 N File:DAAO Boat IRC 50 calc summary.png No edit summary current
- 14:5214:52, 24 March 2010 diff hist +653 Rep:Mod:DAAO phys →Approach 2: Restart IRC & Increase Number of Iterations
- 14:4914:49, 24 March 2010 diff hist 0 N File:DAAO IRC app3 graphs.png No edit summary current
- 14:4814:48, 24 March 2010 diff hist 0 N File:IRC approach3 jmol.mol No edit summary current
- 14:4714:47, 24 March 2010 diff hist 0 N File:IRC approach3.jpg No edit summary current
- 14:4714:47, 24 March 2010 diff hist 0 N File:DAAO IRC app3 calc summary.png No edit summary current
- 14:4314:43, 24 March 2010 diff hist −3 Rep:Mod:DAAO phys →Approach 2: Restart IRC & Increase Number of Iterations
- 14:3414:34, 24 March 2010 diff hist −5 Rep:Mod:DAAO phys →Approach 1: Run a Normal Minimisation
- 14:3414:34, 24 March 2010 diff hist +667 Rep:Mod:DAAO phys →Approach 1: Run a Normal Minimisation
- 14:2114:21, 24 March 2010 diff hist 0 N File:DAAO IRC app2 calc summary.png No edit summary current
- 14:1914:19, 24 March 2010 diff hist 0 N File:DAAO IRC app2 graphs.png No edit summary current
- 14:1814:18, 24 March 2010 diff hist 0 N File:IRC approach2.mol No edit summary current
- 14:1814:18, 24 March 2010 diff hist 0 N File:IRC approach2.jpg No edit summary current