I would say that our work only applies to a specific genre of papers - the DFT / continuum model papers on complex polar mechanisms. Even within this genre, there is some good work where the investigators are aware of the limitations of their calculations and ask questions within those limitations. However, the genre includes a very large number of papers in "good" journals.

I think that this genre of papers needed some criticism, and while the C&E News article will be used to paint too broad of a stroke, it will also help with our goal of aiding an unhealthy area. To use what may be a dangerous analogy, why aren't the good cops stopping the bad cops? Except for around the coffee pot, there just isn’t enough. When I was an associate editor for J. Org. Chem., I had a tremendous amount of difficulty finding reviewers that would seriously question computational mechanistic papers. The experimentalists would not touch them, and the computational people would rubber-stamp them. I had to publish some papers that I knew were garbage because they had gotten four positive reviews and I had to choose my battles.

You could say that the readers that I had in mind were the ones that I would try to get to critically review papers for J. Org. Chem.

Our work should absolutely not be used to discredit other kinds of computational models, such as those that "take great care to compute free energies for different pathways via an empirical or semi-empirical PES with significant sampling and explicit inclusion of large amounts of solvent." I have seen where such studies can be subject to different issues, but that is outside of where our paper applies. I do not remember even a single paper of this type crossing my desk at J. Org. Chem. When you apply such an approach to the MBH reaction, let me know how it goes. It was not our intent to conflate all of computational chemistry, and we tried to say that in the paper.

As for the use of computational chemistry to analyze the genesis of observations, a typical organic example would be to understand the stereochemistry of a reaction. I agree with this use, and it tends to be relatively accurate due to an extra layer of error cancelation. Still, I could also show you an example that we published where a series of calculations made diverse stereochemistry predictions. We analyzed the one of the bunch that matched experiment, but I am not so sure that we gained any real insight.