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User contributions for Ft311

Results for Ft311 talk block log uploads logs

A user with 1,469 edits. Account created on 17 October 2011.

12:3412:34, 1 November 2013 diff hist +13 Rep:Mod:fred234 →Summary table
12:3312:33, 1 November 2013 diff hist −1 Rep:Mod:fred234 →Intrinsic reaction coordinate
12:3212:32, 1 November 2013 diff hist +410 Rep:Mod:fred234 →1,3-Butadiene
12:2812:28, 1 November 2013 diff hist +51 Rep:Mod:fred234 →1,3-Butadiene
12:2812:28, 1 November 2013 diff hist 0 N File:BUTADIENE OPTIMISATION.LOG No edit summary current
12:2112:21, 1 November 2013 diff hist +109 Rep:Mod:fred234 →Summary table
12:2112:21, 1 November 2013 diff hist 0 N File:CHAIR TS ALLYL 631GD FREQUENCY.LOG No edit summary current
12:1912:19, 1 November 2013 diff hist 0 N File:CHAIR TS ALLYL 631GD.LOG No edit summary current
12:1812:18, 1 November 2013 diff hist +6 Rep:Mod:fred234 →Summary table
12:1712:17, 1 November 2013 diff hist +51 Rep:Mod:fred234 →Summary table
12:1712:17, 1 November 2013 diff hist 0 N File:BOAT B3LYP6-31G FREQUENCY.LOG No edit summary current
12:1512:15, 1 November 2013 diff hist +53 Rep:Mod:fred234 →Boat
12:1412:14, 1 November 2013 diff hist 0 N File:BOAT B3LYP6-31G OPTIMISATION.LOG No edit summary current
12:1112:11, 1 November 2013 diff hist −1 Rep:Mod:fred234 →Summary table
12:1012:10, 1 November 2013 diff hist −8 Rep:Mod:fred234 →Summary table
12:1012:10, 1 November 2013 diff hist 0 N File:Optimisation 42 gauche2.fchk No edit summary current
12:0912:09, 1 November 2013 diff hist +413 Rep:Mod:fred234 →Intrinsic reaction coordinate
12:0312:03, 1 November 2013 diff hist +5 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
12:0312:03, 1 November 2013 diff hist +10 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
12:0212:02, 1 November 2013 diff hist +3 Rep:Mod:fred234 →Intrinsic reaction coordinate
12:0212:02, 1 November 2013 diff hist +170 Rep:Mod:fred234 →Intrinsic reaction coordinate
12:0112:01, 1 November 2013 diff hist 0 N File:OPTIMISATION 42 GAUCHE2 631GB3LYP.LOG No edit summary current
11:5511:55, 1 November 2013 diff hist 0 N File:CHAIR TS ALLY IRC.LOG No edit summary current
11:4911:49, 1 November 2013 diff hist +8 Rep:Mod:fred234 →Summary table
11:4811:48, 1 November 2013 diff hist +122 Rep:Mod:fred234 →Boat
11:4611:46, 1 November 2013 diff hist 0 N File:QST OPTIMISED JOB FAIL.LOG No edit summary current
11:4211:42, 1 November 2013 diff hist +17 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
11:4111:41, 1 November 2013 diff hist −21 Rep:Mod:fred234 →Intrinsic reaction coordinate
11:3811:38, 1 November 2013 diff hist −2 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
11:3811:38, 1 November 2013 diff hist −101 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
11:3011:30, 1 November 2013 diff hist +19 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
11:3011:30, 1 November 2013 diff hist +5 Rep:Mod:fred234 →Boat
11:2911:29, 1 November 2013 diff hist +38 Rep:Mod:fred234 →Boat
11:2811:28, 1 November 2013 diff hist −24 Rep:Mod:fred234 →Intrinsic reaction coordinate
11:2711:27, 1 November 2013 diff hist +78 Rep:Mod:fred234 →Summary table for the Hessian optimised chair transition state
11:2611:26, 1 November 2013 diff hist +91 Rep:Mod:fred234 →Summary table for the Hessian optimised chair transition state
11:2511:25, 1 November 2013 diff hist −94 Rep:Mod:fred234 →Comparison between the "Hessian" optimised transition state and the "NoEigen" optimisation of the chair transition state.
11:2411:24, 1 November 2013 diff hist −71 Rep:Mod:fred234 →Optimising using the frozen coordinate method
11:2411:24, 1 November 2013 diff hist +152 Rep:Mod:fred234 →Optimising using the frozen coordinate method
11:2111:21, 1 November 2013 diff hist −2 Rep:Mod:fred234 →Chair
11:2111:21, 1 November 2013 diff hist +126 Rep:Mod:fred234 →Chair
11:1911:19, 1 November 2013 diff hist +2 Rep:Mod:fred234 →DFT optimisation of anti2
11:1811:18, 1 November 2013 diff hist +95 Rep:Mod:fred234 →DFT optimisation of anti2
11:1711:17, 1 November 2013 diff hist +136 Rep:Mod:fred234 →DFT optimisation of anti2
11:1511:15, 1 November 2013 diff hist −10 Rep:Mod:fred234 →1,5-hexadiene (anti)
11:1411:14, 1 November 2013 diff hist −10 Rep:Mod:fred234 →1,5-hexadiene (gauche)
11:1411:14, 1 November 2013 diff hist +136 Rep:Mod:fred234 →Lowest energy conformer of 1,5-hexadiene
11:1211:12, 1 November 2013 diff hist +1 Rep:Mod:fred234 →1,5-hexadiene (gauche)
11:1111:11, 1 November 2013 diff hist +1 Rep:Mod:fred234 →1,5-hexadiene (anti)
11:1111:11, 1 November 2013 diff hist +131 Rep:Mod:fred234 →1,5-hexadiene (gauche)

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