Full Citation: R. Hoffmann, P. v. R. Schleyer, and H. F. Schaefer, "Predicting Molecules—More Realism, Please!", Angew. Chem. Int. Ed. 47, 7164–7167 (2008). DOI: 10.1002/anie.200801206.

Discussed on February 20, 2019.

Description

This paper presents a set of stringent criteria, from the perspective of seasoned theoretical chemists, for reporting results of computational studies which aim to predict and report anticipated properties of new molecules. It asks of such studies to be conservative in their claims, and to thoroughly analyze their results using a multitude of computational methods of analysis, while also considering the point of view of experimental chemists. The authors seem to imply that reporting the results in the proper way (as claimed by them) helps build a robust picture of the targeted reaction/molecular systems. It also mentions some standards previously set by John Pople in reporting computational data.

Keywords

chemical accuracy; molecule prediction; thermodynamic stability; kinetic stability; computational chemistry