Cover Image, Volume 115, Issue 1

Computational methods are commonly utilized to confirm experimentally discovered phenomena, molecular properties, and to predict new chemistry. However, one has to follow proper protocols for the comparison between theory and experiment to be valid. Here, Nina Tymińska, Marta Wloch, and A. Timothy Royappa (DOI: 10.1002/qua.24792 ) explore the influence of basis set choice within different levels of theory on the computed gas‐phase acidity of the two most basic species known. The proper trend in acidity of the first‐row hydrides and their lithiated analogs may be obtained using fairly inexpensive, “blackbox” type methods if only the basis set is properly chosen. The trend may be incorrectly reversed if an inappropriate basis set is selected.