User contributions for Ft311

11 November 2013

• 16:1716:17, 11 November 2013 diff hist 0 N File:2 cyclopentadiene dimer.PNG No edit summary current
• 15:5315:53, 11 November 2013 diff hist 0 N File:1 cyclopentadiene dimer.PNG No edit summary current

1 November 2013

• 17:0017:00, 1 November 2013 diff hist −1 Rep:Mod:fred234 →QST3
• 16:5916:59, 1 November 2013 diff hist 0 Rep:Mod:fred234 →QST3
• 16:5916:59, 1 November 2013 diff hist +131 Rep:Mod:fred234 →QST3
• 16:3816:38, 1 November 2013 diff hist +9 Rep:Mod:fred234 →Further comments
• 16:3816:38, 1 November 2013 diff hist 0 Rep:Mod:fred234 →Secondary orbital interactions
• 16:3816:38, 1 November 2013 diff hist +32 Rep:Mod:fred234 →Secondary orbital interactions
• 16:3716:37, 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
• 16:3716:37, 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
• 16:3616:36, 1 November 2013 diff hist +4 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
• 16:3516:35, 1 November 2013 diff hist −1 Rep:Mod:fred234 →Summary table
• 16:3516:35, 1 November 2013 diff hist +8 Rep:Mod:fred234 →Summary table
• 16:3416:34, 1 November 2013 diff hist −1 Rep:Mod:fred234 →Summary table
• 16:3316:33, 1 November 2013 diff hist +4 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 16:3316:33, 1 November 2013 diff hist +1 Rep:Mod:fred234 →Further comments
• 16:3316:33, 1 November 2013 diff hist +2 Rep:Mod:fred234 →Further comments
• 16:3216:32, 1 November 2013 diff hist +2 Rep:Mod:fred234 →Further comments
• 16:3216:32, 1 November 2013 diff hist +2 Rep:Mod:fred234 →Further comments
• 16:3216:32, 1 November 2013 diff hist −11 Rep:Mod:fred234 →Secondary orbital interactions
• 16:3116:31, 1 November 2013 diff hist +201 Rep:Mod:fred234 →Further comments
• 16:1716:17, 1 November 2013 diff hist 0 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 16:1616:16, 1 November 2013 diff hist +4 Rep:Mod:fred234 →Comparison with appendix
• 16:1616:16, 1 November 2013 diff hist +99 Rep:Mod:fred234 →Comparison with appendix
• 16:1316:13, 1 November 2013 diff hist +763 Rep:Mod:fred234 →Summary table
• 16:1316:13, 1 November 2013 diff hist 0 N File:1,5-hexadiene optimisation anti.log No edit summary current
• 16:0816:08, 1 November 2013 diff hist −214 Rep:Mod:fred234 →1,5-hexadiene (anti)
• 16:0716:07, 1 November 2013 diff hist +218 Rep:Mod:fred234 →1,5-hexadiene (gauche)
• 16:0416:04, 1 November 2013 diff hist 0 N File:New anti.PNG No edit summary current
• 16:0116:01, 1 November 2013 diff hist +19 Rep:Mod:fred234 →Introduction
• 15:5715:57, 1 November 2013 diff hist +1 Rep:Mod:fred234 →QST3
• 15:5715:57, 1 November 2013 diff hist +10 Rep:Mod:fred234 →QST3
• 15:5215:52, 1 November 2013 diff hist +6 Rep:Mod:fred234 →QST3
• 15:5215:52, 1 November 2013 diff hist +1,665 Rep:Mod:fred234 →QST3
• 15:4615:46, 1 November 2013 diff hist 0 N File:Qst3.gif No edit summary current
• 15:4515:45, 1 November 2013 diff hist 0 N File:QST3 optimised.log No edit summary current
• 15:2115:21, 1 November 2013 diff hist +3 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
• 15:2015:20, 1 November 2013 diff hist +2 Rep:Mod:fred234 →DFT optimisation of anti2
• 15:2015:20, 1 November 2013 diff hist +6 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
• 15:2015:20, 1 November 2013 diff hist −7 Rep:Mod:fred234 →Intrinsic reaction coordinate (Chair)
• 15:1915:19, 1 November 2013 diff hist +7 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
• 15:1915:19, 1 November 2013 diff hist 0 Rep:Mod:fred234 →Intrinsic reaction coordinate (Chair)
• 15:1815:18, 1 November 2013 diff hist −12 Rep:Mod:fred234 →Intrinsic reaction coordinate (Chair)
• 15:1715:17, 1 November 2013 diff hist +32 Rep:Mod:fred234 →Further comments
• 15:1515:15, 1 November 2013 diff hist +10 Rep:Mod:fred234 →Low frequencies
• 14:5114:51, 1 November 2013 diff hist +12 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory
• 14:5014:50, 1 November 2013 diff hist −13 Rep:Mod:fred234 →Intrinsic reaction coordinate (Chair)
• 14:4914:49, 1 November 2013 diff hist −17 Rep:Mod:fred234 →Bond lengths
• 14:4614:46, 1 November 2013 diff hist −111 Rep:Mod:fred234 →Bond lengths
• 14:4514:45, 1 November 2013 diff hist +13 Rep:Mod:fred234 →Optimisation of the chair and boat transitions structures using the B3LYP/6-31G* level of theory