User contributions for Mh08

12 November 2010

• 12:0612:06, 12 November 2010 diff hist 0 N File:Mh08 irc 1.png No edit summary current
• 11:5511:55, 12 November 2010 diff hist +1,353 Rep:Mod:vh42bh43 →Following PES using Intrinsic Reaction Coordinate
• 11:4311:43, 12 November 2010 diff hist 0 N File:Mh08 irc.png No edit summary current
• 11:4111:41, 12 November 2010 diff hist 0 N File:Mh08 irc.gif No edit summary current
• 11:4011:40, 12 November 2010 diff hist 0 N File:Irc 1.gif No edit summary current
• 11:1511:15, 12 November 2010 diff hist +245 Rep:Mod:vh42bh43 →Optimisation of "Boat" transition structure using QST2 method
• 11:1311:13, 12 November 2010 diff hist 0 N File:Mh08 ts e3.gif No edit summary current
• 11:1211:12, 12 November 2010 diff hist 0 N File:Mh08 ts e2.gif No edit summary current
• 11:0511:05, 12 November 2010 diff hist 0 N File:Mh08 ts e1.png No edit summary current
• 11:0511:05, 12 November 2010 diff hist 0 N File:Mh08 ts e.png No edit summary current
• 11:0311:03, 12 November 2010 diff hist +206 Rep:Mod:vh42bh43 →Optimisation of "Boat" transition structure using QST2 method
• 10:5410:54, 12 November 2010 diff hist 0 N File:Mh08 ts e.gif No edit summary current
• 10:5210:52, 12 November 2010 diff hist +66 Rep:Mod:vh42bh43 →Manual optimisation of "chair" transition state using frozen coordinate method
• 10:5110:51, 12 November 2010 diff hist 0 N File:Mh08 ts d2.gif No edit summary current
• 10:4910:49, 12 November 2010 diff hist 0 N File:Mh08 ts d1.gif No edit summary current
• 10:4810:48, 12 November 2010 diff hist +1 Rep:Mod:vh42bh43 →Manual optimisation of "chair" transition state using TS(Berny)
• 10:4710:47, 12 November 2010 diff hist 0 N File:Mh08 ts b1.gif No edit summary current
• 10:4510:45, 12 November 2010 diff hist +22,379 N Rep:Mod:vh42bh43 New page: = The Cope Rearrangement = The aim of this computational experiment is to investigate the [3,3]-sigmatropic shift of 1,5-hexadiene, also known as a Cope Rearrangement. Scientific consensu...
• 10:3210:32, 12 November 2010 diff hist +22,282 N Rep:Mod:74gh37g5 New page: = The Cope Rearrangement = The aim of this computational experiment is to investigate the [3,3]-sigmatropic shift of 1,5-hexadiene, also known as a Cope Rearrangement. Scientific consensu...
• 10:2910:29, 12 November 2010 diff hist +22,379 N Rep:Mod:bghweg223 New page: = The Cope Rearrangement = The aim of this computational experiment is to investigate the [3,3]-sigmatropic shift of 1,5-hexadiene, also known as a Cope Rearrangement. Scientific consensu...

11 November 2010

• 19:3219:32, 11 November 2010 diff hist 0 Rep:Mod:k4ofj4fker →Manual optimisation of "chair" transition state using TS(Berny)
• 19:3219:32, 11 November 2010 diff hist +65 Rep:Mod:k4ofj4fker →Manual optimisation of "chair" transition state using TS(Berny)
• 19:3019:30, 11 November 2010 diff hist 0 N File:Mh08 ts b.gif No edit summary current
• 19:2519:25, 11 November 2010 diff hist +15 Rep:Mod:k4ofj4fker →Following PES by inspection
• 19:2419:24, 11 November 2010 diff hist +7 Rep:Mod:k4ofj4fker →Transition structure of the Diels-Alder reaction between cis-butadiene and ethylene
• 19:2419:24, 11 November 2010 diff hist +30 Rep:Mod:k4ofj4fker →Transition structure of the Diels-Alder reaction between cis-butadiene and ethylene
• 19:2219:22, 11 November 2010 diff hist +1,524 Rep:Mod:k4ofj4fker →Following PES by inspection
• 18:4618:46, 11 November 2010 diff hist 0 N File:Mh08 ts e.mol No edit summary current
• 15:5015:50, 11 November 2010 diff hist 0 Rep:Mod:k4ofj4fker →Transition structure of the Diels-Alder reaction between cis-butadiene and ethylene
• 15:4915:49, 11 November 2010 diff hist 0 N File:Mh08 da ts1.gif No edit summary current
• 15:4915:49, 11 November 2010 diff hist +1,139 Rep:Mod:k4ofj4fker →Transition structure of the Diels-Alder reaction between cis-butadiene and ethylene
• 15:0315:03, 11 November 2010 diff hist 0 N File:Mh08 da ts.mol No edit summary current
• 14:4914:49, 11 November 2010 diff hist 0 N File:Mh08 da homo.png No edit summary current
• 14:4914:49, 11 November 2010 diff hist 0 N File:Mh08 da lumo.png No edit summary current
• 14:4714:47, 11 November 2010 diff hist +843 Rep:Mod:k4ofj4fker →Frontier orbitals of butadiene and ethylene
• 14:1814:18, 11 November 2010 diff hist +757 Rep:Mod:k4ofj4fker →Frontier orbitals of butadiene and ethylene
• 14:0914:09, 11 November 2010 diff hist 0 N File:Mh08 eth lumo.png No edit summary current
• 14:0014:00, 11 November 2010 diff hist 0 N File:Mh08 eth homo.png No edit summary current
• 13:5913:59, 11 November 2010 diff hist 0 N File:Mh08 buta lumo.png No edit summary current
• 13:5913:59, 11 November 2010 diff hist 0 N File:Mh08 buta homo.png No edit summary current
• 13:2313:23, 11 November 2010 diff hist +1,225 Rep:Mod:k4ofj4fker →Diels-Alder Cycloaddition
• 12:0412:04, 11 November 2010 diff hist 0 N File:Mh08 da f.gif No edit summary current
• 11:3611:36, 11 November 2010 diff hist 0 N File:Mh08 da.png No edit summary current
• 11:1811:18, 11 November 2010 diff hist +231 Rep:Mod:k4ofj4fker No edit summary

10 November 2010

• 18:3118:31, 10 November 2010 diff hist +585 Rep:Mod:k4ofj4fker →Following potential energy surface from transition structures to local minima
• 18:1718:17, 10 November 2010 diff hist +424 Rep:Mod:k4ofj4fker →Following potential energy surface from transition structures to local minima
• 18:1118:11, 10 November 2010 diff hist +85 Rep:Mod:k4ofj4fker →Optimisation of "Boat" transition structure using QST2 method
• 17:1817:18, 10 November 2010 diff hist +1,171 Rep:Mod:k4ofj4fker →Optimisation of "Boat" transition structure using QST2 method
• 16:0316:03, 10 November 2010 diff hist +69 Rep:Mod:k4ofj4fker →Comparison of the two manual transition structure optimisation methods
• 15:5015:50, 10 November 2010 diff hist +593 Rep:Mod:k4ofj4fker →Optimising the "chair" and "boat" transition structures