Predicting Molecules—More Realism, Please!

The body of computations of molecules for which there is as yet no experimental evidence is growing very rapidly. This is simply wonderful—as a marker of the reliability of theory, and, sociologically, in creating a tense and fruitful balance between theory and synthesis in chemistry. Claims of “stability,” implicit and explicit, are made for the calculated molecules; we have been as guilty of this as others. We would like to suggest that literature reports of these claims be qualified, and that the computations performed be described in a circumspect way.