Timeline for I found transition states (TS), but calculations aren't supported by experiment. Do I look for more TSs or somewhere else?
Current License: CC BY-SA 3.0
7 events
| when toggle format | what | by | license | comment | |
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| Dec 22, 2016 at 15:57 | comment | added | DarrenRhodes | These results don't make sense to me. Since you have a results that the reaction will go but you find that it doesn't go in the lab then the model must be wrong somewhere. Can you get any kinetics information to test whether or not your results correlate with you energy from the reaction that did go? If these two figures are out then it is less likely that your model is correct. Hope this helps ... good luck. | |
| Nov 25, 2016 at 14:24 | comment | added | Amotttier | Frequency calculations take about 30 hours. Optimizations take between 72 and 144 hours on the Grex-Westgrid system. | |
| Nov 25, 2016 at 5:54 | history | tweeted | twitter.com/StackChemistry/status/802027719705952256 | ||
| Nov 24, 2016 at 23:03 | comment | added | Zhe | Your structures are huge. How long do these take to run?! | |
| Nov 24, 2016 at 22:39 | history | edited | Klaus-Dieter Warzecha | CC BY-SA 3.0 |
Fix links to images to embed them
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| Nov 24, 2016 at 21:29 | review | First posts | |||
| Nov 24, 2016 at 23:11 | |||||
| Nov 24, 2016 at 21:26 | history | asked | Amotttier | CC BY-SA 3.0 |