User contributions for Jc5516

23 May 2018

• 13:2413:24, 23 May 2018 diff hist +426 MO:JC5516 →Vibrational spectrum for NH3
• 13:1413:14, 23 May 2018 diff hist +33 MO:JC5516 →Vibrational spectrum for NH3
• 13:1213:12, 23 May 2018 diff hist 0 N File:JC BH3 spec.PNG No edit summary current
• 13:0913:09, 23 May 2018 diff hist 0 File:BH3 spectrum.PNG Jc5516 uploaded a new version of File:BH3 spectrum.PNG current
• 13:0213:02, 23 May 2018 diff hist −2 MO:JC5516 →Vibrational spectrum for NH3
• 13:0213:02, 23 May 2018 diff hist +1 MO:JC5516 →Vibrational spectrum for NH3
• 12:5612:56, 23 May 2018 diff hist +9 MO:JC5516 →Vibrational spectrum for NH3
• 12:5112:51, 23 May 2018 diff hist +449 MO:JC5516 →BH3
• 12:4212:42, 23 May 2018 diff hist +7 MO:JC5516 →BH3
• 12:4112:41, 23 May 2018 diff hist +25 MO:JC5516 →MO Joseph Counte
• 12:3312:33, 23 May 2018 diff hist −10 MO:JC5516 No edit summary

22 May 2018

• 17:1217:12, 22 May 2018 diff hist +178 MO:JC5516 No edit summary
• 17:1017:10, 22 May 2018 diff hist 0 MO:JC5516 →MO Joseph Counte
• 17:0817:08, 22 May 2018 diff hist +5 MO:JC5516 →MO Joseph Counte
• 17:0817:08, 22 May 2018 diff hist −5 MO:JC5516 →MO Joseph Counte
• 17:0717:07, 22 May 2018 diff hist 0 MO:JC5516 →MO Joseph Counte
• 17:0617:06, 22 May 2018 diff hist +27 MO:JC5516 No edit summary
• 17:0317:03, 22 May 2018 diff hist 0 N File:JDC BH3 FREQ.LOG No edit summary current
• 16:5116:51, 22 May 2018 diff hist +3 MO:JC5516 →MO Joseph Counte
• 16:5116:51, 22 May 2018 diff hist +3 MO:JC5516 →MO Joseph Counte
• 16:5016:50, 22 May 2018 diff hist +1 MO:JC5516 →MO Joseph Counte
• 16:3716:37, 22 May 2018 diff hist +143 MO:JC5516 →MO Joseph Counte
• 15:5315:53, 22 May 2018 diff hist +385 MO:JC5516 →MO Joseph Counte
• 15:3315:33, 22 May 2018 diff hist +26 MO:JC5516 →MO Joseph Counte
• 15:3215:32, 22 May 2018 diff hist 0 N File:JC BH3 6-31G.PNG No edit summary current
• 14:2214:22, 22 May 2018 diff hist +18 N MO:JC5516 Created page with "=MO Joseph Counte="

18 May 2018

• 16:5216:52, 18 May 2018 diff hist 0 MRD:JC5516 →8.Report the activation energy for both reactions.
• 16:5016:50, 18 May 2018 diff hist +27 MRD:JC5516 →PES inspection
• 16:4916:49, 18 May 2018 diff hist +351 MRD:JC5516 →7.Locate the approximate position of the transition state.
• 16:4816:48, 18 May 2018 diff hist 0 N File:TsH2+FProper.png No edit summary current
• 16:4416:44, 18 May 2018 diff hist +1 MRD:JC5516 →6.Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
• 16:4316:43, 18 May 2018 diff hist +136 MRD:JC5516 No edit summary
• 16:4216:42, 18 May 2018 diff hist +117 MRD:JC5516 →6.Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
• 16:3816:38, 18 May 2018 diff hist +9 MRD:JC5516 No edit summary
• 16:3416:34, 18 May 2018 diff hist +204 MRD:JC5516 No edit summary
• 16:2616:26, 18 May 2018 diff hist +36 MRD:JC5516 →5.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?
• 16:2516:25, 18 May 2018 diff hist +29 MRD:JC5516 →3.Comment on how the mep and the trajectory you just calculated differ.
• 16:2416:24, 18 May 2018 diff hist +5 MRD:JC5516 /* 1.What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential...
• 16:2316:23, 18 May 2018 diff hist 0 MRD:JC5516 /* 1.What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential...
• 16:2216:22, 18 May 2018 diff hist +393 MRD:JC5516 →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.
• 16:1216:12, 18 May 2018 diff hist 0 MRD:JC5516 →Molecular Reaction Dynamics
• 16:0516:05, 18 May 2018 diff hist +682 MRD:JC5516 →H + HF
• 16:0216:02, 18 May 2018 diff hist +1,034 MRD:JC5516 →Molecular Reaction Dynamics
• 15:5915:59, 18 May 2018 diff hist −3 MRD:JC5516 →Molecular Reaction Dynamics
• 15:5715:57, 18 May 2018 diff hist +24 MRD:JC5516 →Molecular Reaction Dynamics
• 15:5715:57, 18 May 2018 diff hist +48 MRD:JC5516 No edit summary
• 15:5615:56, 18 May 2018 diff hist +118 MRD:JC5516 No edit summary
• 15:4915:49, 18 May 2018 diff hist +1 MRD:JC5516 →Molecular Reaction Dynamics
• 15:4815:48, 18 May 2018 diff hist +2 MRD:JC5516 No edit summary
• 15:4815:48, 18 May 2018 diff hist 0 N File:1small.png No edit summary current