juditzador
commented
6 months ago - Regarding energies: the ones in the paper are supposed to have ZPEs. Did you check if that's the difference? I noticed that you also have L3 calculations, but the plot you show is just L2? Not L1 also?
- Regarding the isomerization pathways: you should be able to identify which reaction search was supposed to move the H atoms to where you want them. The kinbot.log file should tell you what happened to them. Can you check?
- Regarding extra channels: yes, your threshold is much higher than what we used.
liqiang4567
Hello, I want to copy fig13 in the article with Kinbot, and the result is as follows. It can be seen that I seem to have no isomerization reaction, only bimolecular products lead to the end of the program, and there are two more paths (maybe the barrier_threshold is different), and the energy seems to be different (maybe the article did not add ZPE). Attached is my input file. CH3CHOHCH2.txt