Main public logs
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- 16:08, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Ts guess 1 LUMO.cub.jvxl (desc2)
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Exo ts LUMO.cub.jvxl
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Exo ts 2 HOMO.cub.xyz
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Exo ts 2 HOMO.cub.jvxl
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Endo ts LUMO.cub.jvxl
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Endo ts HOMO.cub.xyz
- 16:06, 1 November 2013 Js4811 talk contribs uploaded File:Endo ts HOMO.cub.jvxl
- 16:04, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess 1 LUMO.cub.jvxl
- 15:15, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Ts lowest real.gif
- 15:13, 1 November 2013 Js4811 talk contribs uploaded File:Ts lowest real.gif
- 14:48, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Ts guess irc start.jpg
- 13:56, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Endo ts.gif
- 13:53, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Exo ts.gif
- 13:46, 1 November 2013 Js4811 talk contribs uploaded File:Exo ts.gif
- 13:46, 1 November 2013 Js4811 talk contribs uploaded File:Endo ts.gif
- 13:20, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess irc plot.jpg
- 13:20, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess irc start.jpg
- 13:20, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess irc end.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess 1 LUMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess 1 HOMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Ethene LUMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Ethene HOMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Cyclohexadiene LUMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Cyclohexadiene HOMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Cis-butadiene LUMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded a new version of File:Cis-butadiene HOMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded File:Anhydride LUMO.jpg
- 13:18, 1 November 2013 Js4811 talk contribs uploaded File:Anhydride HOMO.jpg
- 13:12, 1 November 2013 Js4811 talk contribs uploaded File:Ethene LUMO.tif
- 13:11, 1 November 2013 Js4811 talk contribs uploaded File:Ethene HOMO.tif
- 08:46, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess 1 HOMO.cub.xyz (Coordinates file for corresponding .jvxl file)
- 08:45, 1 November 2013 Js4811 talk contribs uploaded File:Ts guess 1 HOMO.cub.jvxl (HOMO orbital for Diels Alder transition state of butadiene and ethene)
- 08:34, 1 November 2013 Js4811 talk contribs uploaded File:Da ts 1.gif (Transition state structure of the Diels Alder reaction between butadiene and ethene. Visualisation of the imaginary frequency.)
- 10:57, 27 October 2013 Js4811 talk contribs uploaded File:Overlaid Anharmonic.png (Infrared spectrum of liquid 1,5-hexadiene film from the [http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/cre_index.cgi SDBS] overlaid with anharmonic frequency calculations at B3LYP/6-31G*.)
- 10:55, 27 October 2013 Js4811 talk contribs uploaded a new version of File:Spectra overlaid.png (Change: Fixed the overlay in the previous file, which was due to a confusing wavenumber axis. Infrared spectrum of liquid 1,5-hexadiene film from the [http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/cre_index.cgi SDBS] overlaid with calculations at B3LYP/6-31G)
- 21:39, 24 October 2013 Js4811 talk contribs uploaded File:Spectra overlaid.png (Infrared spectrum of liquid 1,5-hexadiene film from the [http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/cre_index.cgi SDBS] overlaid with calculations at B3LYP/6-31G* with scaling factor of 0.9613)
- 17:57, 24 October 2013 Js4811 talk contribs uploaded File:React gauche3 B IR.svg (Infrared spectrum of gauche3 conformer of 1,5-hexadiene simulated on B3LYP/6-31G*.)
- 13:00, 24 October 2013 Js4811 talk contribs uploaded File:React gauche4 js4811.jpg ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche4 conformation of 1,5-hexadiene)
- 12:58, 24 October 2013 Js4811 talk contribs uploaded File:React gauche3 js4811.jpg ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche3 conformation of 1,5-hexadiene)
- 12:56, 24 October 2013 Js4811 talk contribs uploaded File:React gauche2 js4811.jpg ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche2 conformation of 1,5-hexadiene)
- 12:53, 24 October 2013 Js4811 talk contribs uploaded File:React anti2 js4811.jpg ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] anti2 conformation of 1,5-hexadiene)
- 12:47, 24 October 2013 Js4811 talk contribs uploaded File:React anti1 js4811.jpg ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] anti1 conformation of 1,5-hexadiene))
- 12:44, 24 October 2013 Js4811 talk contribs uploaded File:React anti1 js4811.tif ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] anti1 conformation of 1,5-hexadiene)
- 12:35, 24 October 2013 Js4811 talk contribs uploaded File:React gauche4 js4811.mol ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche4 conformation of 1,5-hexadiene)
- 12:34, 24 October 2013 Js4811 talk contribs uploaded File:React gauche3 js4811.mol ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche3 conformation of 1,5-hexadiene)
- 12:32, 24 October 2013 Js4811 talk contribs uploaded File:React gauche2 js4811.mol ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] gauche2 conformation of 1,5-hexadiene)
- 12:30, 24 October 2013 Js4811 talk contribs uploaded File:React anti2 js4811.mol ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] anti2 conformation of 1,5-hexadiene)
- 12:21, 24 October 2013 Js4811 talk contribs uploaded File:React anti1 js4811.mol ([https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:phys3#Optimizing_the_Reactants_and_Products Module 3 (physical)] anti1 conformation of 1,5-hexadiene)
- 11:07, 24 October 2013 Js4811 talk contribs uploaded a new version of File:1,5-hexadiene dihedral relaxed scan.svg (A different aspect ratio used. A relaxed scan of central dihedral angle in 1,5-hexadiene molecule at HF/3-21G. Computation performed with [http://www.gaussian.com/g_tech/g_ur/m_citation.htm Gaussian 09W64]. Graph generated with [http://www.gaussian.com/g)
- 11:01, 24 October 2013 Js4811 talk contribs uploaded File:1,5-hexadiene dihedral relaxed scan.svg (A relaxed scan of central dihedral angle in 1,5-hexadiene molecule at HF/3-21G. Computation performed with [http://www.gaussian.com/g_tech/g_ur/m_citation.htm Gaussian 09W64]. Graph generated with [http://www.gaussian.com/g_tech/g_ur/m_gvcite.html GaussVi)
