This is a nice paper, even though the results are frustrating for those who expect that semi-empirical methods will soon become a useful alternative to DFT in real-life applications.
A few comments:
The ball and stick models in Fig.3 are stunningly beautiful, but are unfortunately very hard to interpret, due to the partial blocking of the substrate structure by the phenol moiety. Would a "thin-stick-only model" be easier to look at?
In Fig.2 , would it be possible to highlight the differences betwen the PM6 and the DFT model?
Table 2 is not completely clear at first sight. Wouldn't it be better just to show the actual computed barriers, instead of the change in going from one model to the next?
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