User contributions for Xc2017

21 May 2019

• 16:2916:29, 21 May 2019 diff hist +1 MRD:xc2017 →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?
• 16:2816:28, 21 May 2019 diff hist +192 MRD:xc2017 →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?
• 16:2416:24, 21 May 2019 diff hist +141 MRD:xc2017 →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?
• 16:2116:21, 21 May 2019 diff hist +358 MRD:xc2017 →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? Tag: Visual edit
• 16:1116:11, 21 May 2019 diff hist +217 MRD:xc2017 →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?
• 16:1016:10, 21 May 2019 diff hist +697 MRD:xc2017 →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?
• 15:5615:56, 21 May 2019 diff hist +48 MRD:xc2017 →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?
• 15:5615:56, 21 May 2019 diff hist 0 N File:MRD R5 0521.png No edit summary current
• 15:5615:56, 21 May 2019 diff hist 0 N File:MRD R4 0521.png No edit summary current
• 15:5515:55, 21 May 2019 diff hist +74 MRD:xc2017 →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? Tag: Visual edit
• 15:5215:52, 21 May 2019 diff hist +24 MRD:xc2017 →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?
• 15:5115:51, 21 May 2019 diff hist 0 N File:MRD R3 0521.png No edit summary current
• 15:4815:48, 21 May 2019 diff hist +25 MRD:xc2017 →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? Tag: Visual edit
• 15:4815:48, 21 May 2019 diff hist +24 MRD:xc2017 →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?
• 15:4715:47, 21 May 2019 diff hist 0 N File:MRD R2 0521.png No edit summary current
• 15:4615:46, 21 May 2019 diff hist +278 MRD:xc2017 →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?
• 15:3715:37, 21 May 2019 diff hist +211 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 15:3215:32, 21 May 2019 diff hist +64 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 15:2915:29, 21 May 2019 diff hist +246 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 15:2515:25, 21 May 2019 diff hist −75 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 15:2215:22, 21 May 2019 diff hist +217 MRD:xc2017 →What can you conclude from the table? Tag: Visual edit
• 15:2015:20, 21 May 2019 diff hist +476 MRD:xc2017 →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? Tag: Visual edit
• 15:1815:18, 21 May 2019 diff hist 0 N File:MRD R1 0521.png No edit summary current
• 14:5614:56, 21 May 2019 diff hist +252 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:5514:55, 21 May 2019 diff hist +329 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 14:3014:30, 21 May 2019 diff hist +143 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:2614:26, 21 May 2019 diff hist −6 MRD:xc2017 →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.
• 14:2614:26, 21 May 2019 diff hist +6 MRD:xc2017 →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.
• 14:2514:25, 21 May 2019 diff hist +313 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1814:18, 21 May 2019 diff hist −11 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1714:17, 21 May 2019 diff hist 0 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1714:17, 21 May 2019 diff hist +7 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1714:17, 21 May 2019 diff hist +6 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1614:16, 21 May 2019 diff hist 0 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1614:16, 21 May 2019 diff hist +5 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1514:15, 21 May 2019 diff hist +12 MRD:xc2017 →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.
• 14:1414:14, 21 May 2019 diff hist −1 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1414:14, 21 May 2019 diff hist +20 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 14:1314:13, 21 May 2019 diff hist +10 MRD:xc2017 →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.
• 14:1314:13, 21 May 2019 diff hist +130 MRD:xc2017 →EXERCISE 1: H + H2 system
• 14:1214:12, 21 May 2019 diff hist 0 N File:MRD MEP 0521.png No edit summary current
• 14:1114:11, 21 May 2019 diff hist 0 N File:MRD DYN 0521.png No edit summary current
• 14:0414:04, 21 May 2019 diff hist +246 MRD:xc2017 → Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 13:4913:49, 21 May 2019 diff hist +14 MRD:xc2017 →Comment on how the mep and the trajectory you just calculated differ.
• 13:4813:48, 21 May 2019 diff hist +28 MRD:xc2017 → On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface? Tag: Visual edit
• 13:4713:47, 21 May 2019 diff hist −5 MRD:xc2017 →EXERCISE 1: H + H2 system
• 13:4713:47, 21 May 2019 diff hist −1 MRD:xc2017 →1. On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
• 13:4313:43, 21 May 2019 diff hist +85 MRD:xc2017 →EXERCISE 1: H + H2 system
• 13:3213:32, 21 May 2019 diff hist +117 MRD:xc2017 → 2. 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. Tag: Visual edit
• 13:3013:30, 21 May 2019 diff hist +2 MRD:xc2017 →2. 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.