Thermochemistry: It’s not boring anymore!!!

One of the important areas of application for modern high-accuracy quantum chemistry is in the calculation of molecular energetics. Although such efforts are perhaps less exciting than those geared towards spectroscopic analysis (the author’s opinion, especially in the latter years of the previous century), the study of high-accuracy thermochemistry – however defined – has become a major area of effort in the last few decades. The de facto epicenter of this field is the Active Thermochemical Tables (ATcT) project of Ruscic at Argonne National Laboratory. ATcT has done a great deal for thermochemistry; the most important in the current context being to achieve very high numerical precision in quantities such as molecular bond energies, ionization potentials, electron affinities, and other values pertinent to thermochemistry. This talk reviews the subject of thermochemistry, focusing especially on the role that very high-level quantum calculations can play.