User contributions for Js4811

1 November 2013

• 08:5008:50, 1 November 2013 diff hist +296 Rep:Mod:CPh →The Diels Alder Cycloaddition: added the HOMO of TS
• 08:4608:46, 1 November 2013 diff hist +45 N File:Ts guess 1 HOMO.cub.xyz Coordinates file for corresponding .jvxl file current
• 08:4508:45, 1 November 2013 diff hist +69 N File:Ts guess 1 HOMO.cub.jvxl HOMO orbital for Diels Alder transition state of butadiene and ethene current
• 08:3708:37, 1 November 2013 diff hist +62 Rep:Mod:CPh →The Diels Alder Cycloaddition
• 08:3408:34, 1 November 2013 diff hist +126 N File:Da ts 1.gif Transition state structure of the Diels Alder reaction between butadiene and ethene. Visualisation of the imaginary frequency. current

28 October 2013

• 18:2418:24, 28 October 2013 diff hist −20 m Rep:Mod:CPh →Frequency analysis and thermochemistry of gauche3 conformer: removed "band"
• 15:1115:11, 28 October 2013 diff hist +1,447 m Rep:Mod:CPh →Frequency analysis and thermochemistry of gauche3 conformer: Table 3 with standard deviations
• 10:2310:23, 28 October 2013 diff hist −114 Rep:Mod:CPh →Frequency analysis and thermochemistry of gauche3 conformer: Fixed table
• 09:3709:37, 28 October 2013 diff hist +39,030 Rep:Mod:CPh →Frequency analysis and thermochemistry of gauche3 conformer: Added frequency table

27 October 2013

• 10:5910:59, 27 October 2013 diff hist +241 Rep:Mod:CPh Added anharmonic spectra overlay
• 10:5710:57, 27 October 2013 diff hist +183 N 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*. current
• 10:5510:55, 27 October 2013 diff hist 0 File:Spectra overlaid.png 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/ current

24 October 2013

• 21:4121:41, 24 October 2013 diff hist +146 Rep:Mod:CPh Spectra overlaid added instead of GaussView spectrum
• 21:3921:39, 24 October 2013 diff hist +191 N 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
• 18:4718:47, 24 October 2013 diff hist +27 Rep:Mod:CPh References
• 18:4518:45, 24 October 2013 diff hist +232 Rep:Mod:CPh →Frequency analysis and thermochemistry of gauche3 conformer: Scaling factors
• 18:0518:05, 24 October 2013 diff hist +175 Rep:Mod:CPh →Optimizing the reactants and products: Added frequency section and spectrum image
• 17:5717:57, 24 October 2013 diff hist +82 N File:React gauche3 B IR.svg Infrared spectrum of gauche3 conformer of 1,5-hexadiene simulated on B3LYP/6-31G*. current
• 13:5213:52, 24 October 2013 diff hist +112 Rep:Mod:CPh →Results table: B3LYP energies and differences
• 13:1413:14, 24 October 2013 diff hist 0 Rep:Mod:CPh →Results table: relative energies
• 13:0813:08, 24 October 2013 diff hist −1 m Rep:Mod:CPh →Results table
• 13:0713:07, 24 October 2013 diff hist +1 Rep:Mod:CPh →Results table: Corrected HF SCF
• 13:0413:04, 24 October 2013 diff hist 0 Rep:Mod:CPh →Results table: Point groups corrected
• 13:0113:01, 24 October 2013 diff hist +166 Rep:Mod:CPh →Optimizing the reactants and products: added all images to the table
• 13:0013:00, 24 October 2013 diff hist +153 N 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 current
• 12:5812:58, 24 October 2013 diff hist +153 N 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 current
• 12:5612:56, 24 October 2013 diff hist +153 N 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 current
• 12:5312:53, 24 October 2013 diff hist +151 N 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 current
• 12:4912:49, 24 October 2013 diff hist +70 Rep:Mod:CPh No edit summary
• 12:4712:47, 24 October 2013 diff hist +152 N 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) current
• 12:4412:44, 24 October 2013 diff hist +151 N 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 current
• 12:3612:36, 24 October 2013 diff hist +479 Rep:Mod:CPh →Results table: added Jmols
• 12:3512:35, 24 October 2013 diff hist +153 N 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 current
• 12:3412:34, 24 October 2013 diff hist +153 N 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 current
• 12:3212:32, 24 October 2013 diff hist +153 N 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 current
• 12:3012:30, 24 October 2013 diff hist +151 N 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 current
• 12:2112:21, 24 October 2013 diff hist +151 N 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 current
• 12:1212:12, 24 October 2013 diff hist +1,393 Rep:Mod:CPh 1.1.3 Gauche and 1.1.4 Results table sketches
• 11:5111:51, 24 October 2013 diff hist +881 Rep:Mod:CPh 1.1.2 Anti section sketch
• 11:1911:19, 24 October 2013 diff hist +1,237 Rep:Mod:CPh 1.1.1 Scan section
• 11:0711:07, 24 October 2013 diff hist 0 File:1,5-hexadiene dihedral relaxed scan.svg 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_t current
• 11:0111:01, 24 October 2013 diff hist +263 N 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
• 10:3810:38, 24 October 2013 diff hist +193 Rep:Mod:CPh first outline
• 10:2710:27, 24 October 2013 diff hist +153 N Rep:Mod:CPh article created
• 08:2508:25, 24 October 2013 diff hist −3 m Mod:Gaussian fixing typos current
• 08:2208:22, 24 October 2013 diff hist +43 Mod:Gaussian substituted dead link with Wayback Machine cache

21 October 2013

• 14:1514:15, 21 October 2013 diff hist +5 Mod:gv advanced fixed dead link
• 13:3713:37, 21 October 2013 diff hist +153 N User:Js4811 Created page with "== Jan Szopinski == 3rd Year Student MSci Chemistry with Molecular Physics and a Year in Industry [http://uk.linkedin.com/in/jszopi/ LinkedIn Profile]" current
• 13:2613:26, 21 October 2013 diff hist +4 Mod:gv advanced fixed dead link

4 November 2011

• 16:4516:45, 4 November 2011 diff hist +1 1da-workshops-ml-2011 No edit summary