User contributions for Ps817

23 May 2019

• 13:2313:23, 23 May 2019 diff hist +1 MRD:3008 →EXERCISE 2: H-F-H system
• 13:2213:22, 23 May 2019 diff hist +284 MRD:3008 →EXERCISE 2: H-F-H system
• 13:2213:22, 23 May 2019 diff hist +30 MRD:3008 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 13:2113:21, 23 May 2019 diff hist +28 MRD:3008 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?

21 May 2019

• 20:2920:29, 21 May 2019 diff hist +419 MRD:3008 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 20:2020:20, 21 May 2019 diff hist +210 MRD:3008 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 20:1720:17, 21 May 2019 diff hist +393 MRD:3008 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 20:1120:11, 21 May 2019 diff hist +1,228 MRD:3008 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 20:1020:10, 21 May 2019 diff hist 0 N File:4table ps817.png No edit summary current
• 19:5919:59, 21 May 2019 diff hist 0 N File:3table ps817.png No edit summary current
• 19:5319:53, 21 May 2019 diff hist 0 N File:2table ps817.png No edit summary current
• 19:4819:48, 21 May 2019 diff hist +201 MRD:3008 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 19:3819:38, 21 May 2019 diff hist 0 N File:1table ps817.png No edit summary current
• 19:1919:19, 21 May 2019 diff hist +1 MRD:3008 →Comment on how the mep and the trajectory you just calculated differ.
• 19:1819:18, 21 May 2019 diff hist +134 MRD:3008 →Comment on how the mep and the trajectory you just calculated differ.
• 19:1619:16, 21 May 2019 diff hist −10 MRD:3008 →Comment on how the mep and the trajectory you just calculated differ.
• 19:1619:16, 21 May 2019 diff hist +887 MRD:3008 →Comment on how the mep and the trajectory you just calculated differ.
• 19:1519:15, 21 May 2019 diff hist 0 N File:MEP ps817.png No edit summary current
• 19:1519:15, 21 May 2019 diff hist 0 N File:MD ps817.png No edit summary current
• 19:0019:00, 21 May 2019 diff hist +250 MRD:3008 →Comment on how the mep and the trajectory you just calculated differ.
• 18:5818:58, 21 May 2019 diff hist +639 MRD:3008 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
• 18:5718:57, 21 May 2019 diff hist 0 N File:H2TS ps817.png No edit summary current
• 18:4418:44, 21 May 2019 diff hist +75 MRD:3008 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
• 18:4318:43, 21 May 2019 diff hist +584 MRD:3008 →EXERCISE 1: H + H2 system
• 18:3518:35, 21 May 2019 diff hist +298 MRD:3008 →EXERCISE 1: H + H2 system
• 16:0716:07, 21 May 2019 diff hist +856 MRD:3008 →EXERCISE 1: H + H2 system
• 15:1915:19, 21 May 2019 diff hist +33 MRD:3008 →EXERCISE 1: H + H2 system
• 15:0815:08, 21 May 2019 diff hist +254 MRD:3008 →EXERCISE 1: H + H2 system
• 13:5113:51, 21 May 2019 diff hist +27 MRD:3008 →QUESTIONS
• 13:5013:50, 21 May 2019 diff hist −6 MRD:3008 →==QUESTIONS==
• 13:4913:49, 21 May 2019 diff hist +236 MRD:3008 No edit summary Tag: Visual edit
• 13:1513:15, 21 May 2019 diff hist +4 N MRD:3008 Created page with "HAHA"

10 May 2019

• 14:5014:50, 10 May 2019 diff hist +239 Rep:Mod:KFC3008 →MINI PROJECT-IONIC LIQUIDS
• 14:4814:48, 10 May 2019 diff hist +132 Rep:Mod:KFC3008 →Charge Distribution Calculations
• 14:4514:45, 10 May 2019 diff hist +40 Rep:Mod:KFC3008 →[P(Me)4]+
• 14:4314:43, 10 May 2019 diff hist +22 Rep:Mod:KFC3008 →[P(Me)4]+
• 14:4214:42, 10 May 2019 diff hist +11 Rep:Mod:KFC3008 →[N(Me)4]+
• 14:4214:42, 10 May 2019 diff hist +10 Rep:Mod:KFC3008 →[N(Me)4]+
• 14:3914:39, 10 May 2019 diff hist +223 Rep:Mod:KFC3008 →[N(Me)4]+
• 14:3814:38, 10 May 2019 diff hist +39 Rep:Mod:KFC3008 →MINI PROJECT-IONIC LIQUIDS
• 14:3514:35, 10 May 2019 diff hist −17 Rep:Mod:KFC3008 →NH3BH3
• 14:3414:34, 10 May 2019 diff hist +2 Rep:Mod:KFC3008 →MINI PROJECT-IONIC LIQUIDS
• 14:3314:33, 10 May 2019 diff hist +3 Rep:Mod:KFC3008 →PP and basis sets for NI3
• 14:3214:32, 10 May 2019 diff hist +143 Rep:Mod:KFC3008 →NH3BH3
• 14:3114:31, 10 May 2019 diff hist +11 Rep:Mod:KFC3008 →PP and basis sets for NI3
• 14:3014:30, 10 May 2019 diff hist +3 Rep:Mod:KFC3008 →PP and basis sets for NI3
• 14:2714:27, 10 May 2019 diff hist +36 Rep:Mod:KFC3008 →PP and basis sets for NI3
• 14:2614:26, 10 May 2019 diff hist +13 Rep:Mod:KFC3008 →PP and basis sets for NI3
• 14:2514:25, 10 May 2019 diff hist −9 Rep:Mod:KFC3008 →NH3BH3
• 14:2214:22, 10 May 2019 diff hist +354 Rep:Mod:KFC3008 →NH3BH3