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User contributions for Bc608

Results for Bc608 talk block log uploads logs

A user with 1,949 edits. Account created on 15 December 2008.

19:3219:32, 26 February 2013 diff hist +109,527 N Bc608 module2 Created page with " Normal 0 false false false EN-GB X-NONE X-NONE ==Inorganic Computational Lab: Ben Chappell (CID:00513494)== ===Introduction=== In this lab, ''ab initio'' (..." current

15:2515:25, 27 March 2011 diff hist +369 Rep:Bc608 module3 →Diels Alder Cycloaddition
15:1815:18, 27 March 2011 diff hist +38 Rep:Bc608 module3 →Optimising Chair and Boat structures
15:1215:12, 27 March 2011 diff hist +6 Rep:Bc608 module3 →Energy minima on the C<sub>6</sub>H<sub>10</sub> potential energy surface
15:0915:09, 27 March 2011 diff hist +169 Rep:Bc608 module3 →Activation Energy
15:0315:03, 27 March 2011 diff hist +794 Rep:Bc608 module3 →Molecular Orbitals of the Transition State
14:5714:57, 27 March 2011 diff hist +87 Rep:Bc608 module3 →Molecular Orbitals of the Transition State
14:5514:55, 27 March 2011 diff hist −45 Rep:Bc608 module3 →Molecular Orbitals of the Transition State
14:5414:54, 27 March 2011 diff hist +23 Rep:Bc608 module3 →Molecular Orbitals of the Transition State
14:5214:52, 27 March 2011 diff hist +20 Rep:Bc608 module3 →Molecular Orbitals of the Transition State
14:4514:45, 27 March 2011 diff hist +257 Rep:Bc608 module3 →Transition State Optimisation
14:4314:43, 27 March 2011 diff hist −62 Rep:Bc608 module3 →IRC of the Diels Alder Transition State
14:4114:41, 27 March 2011 diff hist +15 Rep:Bc608 module3 →Transition State Optimisation
14:4014:40, 27 March 2011 diff hist −6 Rep:Bc608 module3 →Transition State Optimisation
14:3814:38, 27 March 2011 diff hist +49 Rep:Bc608 module3 →Molecular Orbitals of Starting Materials
14:3714:37, 27 March 2011 diff hist 0 Rep:Bc608 module3 →Molecular Orbitals of Starting Materials
14:3214:32, 27 March 2011 diff hist +443 Rep:Bc608 module3 →Optimisation of starting materials
14:2914:29, 27 March 2011 diff hist −1 Rep:Bc608 module3 →Optimisation of starting materials
14:2914:29, 27 March 2011 diff hist +265 Rep:Bc608 module3 →Optimisation of starting materials
14:2714:27, 27 March 2011 diff hist +82 Rep:Bc608 module3 →The Diels Alder reaction between Ethylene and cis-butadiene
14:2214:22, 27 March 2011 diff hist +343 Rep:Bc608 module3 →Activation energies for the chair and boat transition states
14:1814:18, 27 March 2011 diff hist −9 Rep:Bc608 module3 →Activation energies for the chair and boat transition states
14:1814:18, 27 March 2011 diff hist +44 Rep:Bc608 module3 →Activation energies for the chair and boat transition states
14:1414:14, 27 March 2011 diff hist +26 Rep:Bc608 module3 →Comparison of geometrical parameters
14:1314:13, 27 March 2011 diff hist +14 Rep:Bc608 module3 →Calculation of the activation energies for the reaction
14:0814:08, 27 March 2011 diff hist +1 Rep:Bc608 module3 →Gauche versus antiperiplanar: Which is more stable?
14:0814:08, 27 March 2011 diff hist −2 Rep:Bc608 module3 →Gauche versus antiperiplanar: Which is more stable?
14:0414:04, 27 March 2011 diff hist −1,148 Rep:Bc608 module3 →Calculation of the activation energies for the reaction
13:5013:50, 27 March 2011 diff hist −185 Rep:Bc608 module3 →Applying the method (Boat TS)
13:4913:49, 27 March 2011 diff hist +166 Rep:Bc608 module3 →Applying the method (Chair TS)
13:4513:45, 27 March 2011 diff hist +59 Rep:Bc608 module3 →How the method works
13:4213:42, 27 March 2011 diff hist +37 Rep:Bc608 module3 →How the method works
13:4013:40, 27 March 2011 diff hist +19 Rep:Bc608 module3 →How the method works
13:3713:37, 27 March 2011 diff hist −1 Rep:Bc608 module3 →Applying the method
13:3313:33, 27 March 2011 diff hist +45 Rep:Bc608 module3 →How the method works
13:3013:30, 27 March 2011 diff hist +23 Rep:Bc608 module3 →How the method works
13:2713:27, 27 March 2011 diff hist +1 Rep:Bc608 module3 →How the method works
13:2313:23, 27 March 2011 diff hist +324 Rep:Bc608 module3 →How the method works
13:1913:19, 27 March 2011 diff hist +41 Rep:Bc608 module3 →How the method works
13:1813:18, 27 March 2011 diff hist +14 Rep:Bc608 module3 →How the method works
13:1313:13, 27 March 2011 diff hist +4 Rep:Bc608 module3 →Frequency analysis of the optimised anti2 structure
13:1213:12, 27 March 2011 diff hist −2 Rep:Bc608 module3 →Frequency analysis of the optimised anti2 structure
13:1113:11, 27 March 2011 diff hist +11 Rep:Bc608 module3 →Frequency analysis of the optimised anti2 structure
13:0913:09, 27 March 2011 diff hist −386 Rep:Bc608 module3 →Frequency analysis of the optimised anti2 structure
12:4312:43, 27 March 2011 diff hist −1 Rep:Bc608 module3 →Geometry optimisation the anti2 structure
12:4212:42, 27 March 2011 diff hist +131 Rep:Bc608 module3 →Geometry optimisation the anti2 structure
12:4012:40, 27 March 2011 diff hist +167 Rep:Bc608 module3 →Geometry optimisation the anti2 structure
12:3912:39, 27 March 2011 diff hist −2 Rep:Bc608 module3 →Geometry optimisation the anti2 structure
12:3712:37, 27 March 2011 diff hist −40 Rep:Bc608 module3 →Locating the energy minima computationally
12:3512:35, 27 March 2011 diff hist +98 Rep:Bc608 module3 →Locating the energy minima computationally

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