I added 2 TS molecules. I need to compare them. The left picture was done via PBEh1PBE and the one on the right via HF.

Where can I find information about each level of theory that would be relevant for comparing the structure differences between the two?

The two TS molecules I need to compare.


closed as unclear what you're asking by DSVA, Tyberius, Jon Custer, paracetamol, Mithoron Aug 25 '17 at 17:15

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  • 2
    $\begingroup$ At the moment your question is a little unclear. What are you trying to compare between the two structures? What sort of information do you want about the level of theory? What is the goal of this comparison? It would help to know all of this just to make sure the comparison you are trying to make is reasonable, let alone possible. $\endgroup$ – Tyberius Aug 25 '17 at 14:32
  • $\begingroup$ Assuming this is a technical question and that the output files are text files, maybe start with manual comparison with any of the diff-tools (say, kdiff3). Also, that Windows Taskbar looks so disturbing to me:) $\endgroup$ – andselisk Aug 25 '17 at 15:50
  • $\begingroup$ I'm looking for information about the HF and PBEh1PBE levels of theory. Preferably if that information can help me explain the difference between the molecular structures of each level of theory. $\endgroup$ – H B Aug 26 '17 at 7:02