User contributions for Jc6116

21 May 2019

• 12:4212:42, 21 May 2019 diff hist 0 N File:Jc6116 day1 NH3.PNG No edit summary current
• 12:3812:38, 21 May 2019 diff hist +19 Rep:Mod:jc6116 →Association energies: Ammonia-Borane
• 12:3812:38, 21 May 2019 diff hist +18 Rep:Mod:jc6116 →Association energies: Ammonia-Borane
• 12:3812:38, 21 May 2019 diff hist +300 Rep:Mod:jc6116 →Association energies: Ammonia-Borane
• 12:2212:22, 21 May 2019 diff hist +50 Rep:Mod:jc6116 →BH3 Molecule
• 12:1812:18, 21 May 2019 diff hist −45 Rep:Mod:jc6116 No edit summary
• 12:1712:17, 21 May 2019 diff hist +44 Rep:Mod:jc6116 →BH3 Molecule
• 12:1612:16, 21 May 2019 diff hist +49 Rep:Mod:jc6116 →LACO MO of BH3
• 12:1312:13, 21 May 2019 diff hist −6 Rep:Mod:jc6116 →Q2. What does this say about the accuracy and usefulness of qualitative MO theory?
• 12:1312:13, 21 May 2019 diff hist −6 Rep:Mod:jc6116 →Q1. Are there any significant differences between the real and LCAO MOs?
• 12:1212:12, 21 May 2019 diff hist +12 Rep:Mod:jc6116 →LACO MO of BH3
• 12:1212:12, 21 May 2019 diff hist +35 Rep:Mod:jc6116 →LACO MO of BH3
• 12:1112:11, 21 May 2019 diff hist 0 N File:Jc6116 day1 BH3 MO.PNG No edit summary current
• 11:3311:33, 21 May 2019 diff hist +2,401 N Rep:Mod:jc6116 Created page with "== '''BH₃ Molecule''' == ==='''Basis Set'''=== B3LYP/6-31G(d.p.) ==='''Summary Table'''=== File:jc6116_day1_bh3_summary.PNG ==='''Item Table'''===..."

20 May 2019

• 15:0615:06, 20 May 2019 diff hist +667 Rep:Mod:jc6116 1 →BH3 Molecule
• 15:0215:02, 20 May 2019 diff hist +380 Rep:Mod:jc6116 1 →Vibrational spectrum of BH3
• 14:5714:57, 20 May 2019 diff hist 0 Rep:Mod:jc6116 1 →Item Table
• 14:5614:56, 20 May 2019 diff hist +1 Rep:Mod:jc6116 1 →Item Table
• 14:5514:55, 20 May 2019 diff hist +184 Rep:Mod:jc6116 1 →Item Table
• 14:5014:50, 20 May 2019 diff hist +1 Rep:Mod:jc6116 1 →Vibrational spectrum of BH3
• 14:5014:50, 20 May 2019 diff hist +33 Rep:Mod:jc6116 1 →Vibrational spectrum of BH3
• 14:5014:50, 20 May 2019 diff hist 0 N File:Jc6116 day1 bh3 ir.PNG No edit summary current
• 14:4714:47, 20 May 2019 diff hist +8 Rep:Mod:jc6116 1 →Vibrational spectrum of BH3
• 14:4714:47, 20 May 2019 diff hist +448 Rep:Mod:jc6116 1 →BH3 Molecule
• 14:4014:40, 20 May 2019 diff hist +64 Rep:Mod:jc6116 1 →BH3 Molecule
• 14:3914:39, 20 May 2019 diff hist 0 N File:Jc6116 BH3 FRE 6-31G.LOG No edit summary current
• 14:3714:37, 20 May 2019 diff hist +9 Rep:Mod:jc6116 1 →Frequencey
• 14:3614:36, 20 May 2019 diff hist +157 Rep:Mod:jc6116 1 →BH3 Molecule
• 14:1114:11, 20 May 2019 diff hist +285 Rep:Mod:jc6116 1 →Item Table
• 14:1014:10, 20 May 2019 diff hist +35 Rep:Mod:jc6116 1 →Summary Table
• 14:0914:09, 20 May 2019 diff hist 0 N File:Jc6116 day1 bh3 summary.PNG No edit summary current
• 14:0814:08, 20 May 2019 diff hist +1 Rep:Mod:jc6116 1 →Basis Set
• 13:5113:51, 20 May 2019 diff hist +15 Rep:Mod:jc6116 1 →Basis Set
• 13:2013:20, 20 May 2019 diff hist +113 N Rep:Mod:jc6116 1 Created page with "== '''BH₃ Molecule''' == ==='''Basis Set'''=== ==='''Summary Table'''=== ==='''Item Table'''==="

3 May 2019

• 16:5016:50, 3 May 2019 diff hist −3 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 16:4816:48, 3 May 2019 diff hist 0 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 16:4716:47, 3 May 2019 diff hist +6 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 16:4716:47, 3 May 2019 diff hist 0 N File:Q9 Contour newFHH1u jc6116.PNG No edit summary current
• 16:4516:45, 3 May 2019 diff hist +2 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 16:4516:45, 3 May 2019 diff hist 0 N File:Q9 Contour newHHF jc6116.PNG No edit summary current
• 16:3816:38, 3 May 2019 diff hist +3 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 16:3816:38, 3 May 2019 diff hist 0 N File:Q9 Contour newFHH jc6116.PNG No edit summary current
• 16:0816:08, 3 May 2019 diff hist +1 MRD:jl7617 →Difference between MEP and Dynamics trajectory
• 16:0716:07, 3 May 2019 diff hist +15 MRD:jl7617 →Difference between MEP and Dynamics trajectory
• 15:4315:43, 3 May 2019 diff hist −3 MRD:jc6116 →Q5: 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?
• 15:4315:43, 3 May 2019 diff hist +115 MRD:jc6116 →Q5: 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?
• 15:3515:35, 3 May 2019 diff hist −2 MRD:jc6116 →Reference
• 15:3215:32, 3 May 2019 diff hist +9 MRD:jc6116 →Q4 :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?
• 15:2915:29, 3 May 2019 diff hist −1 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 15:2815:28, 3 May 2019 diff hist +37 MRD:jc6116 →Q9 :Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.