Introductión:

Computational thermochemistry is an area of great interest for its various applications in many different fields of chemistry. With the increase of the computational power readily available, it is currently possible to use various calculation based on the electronic structure methods for estimate thermodynamic properties with an error on the order of ~1.0 kcal/mol, which is comparable to experimental values.

Methodology:

In this work we briefly describe the main composite methods such as Petersson series, the Weizmann methods the HEAT model and with special focus on the Gaussian-n theories.

Applications:

Various applications of computational thermochemistry are presented in this work such as the study of reactivity and stabilities of new derivatives of chemical compounds with potential use as drugs, studies of pollutants in atmospheric chemistry where important values of enthalpies are estimated of training on compounds derived from the greenhouse gas SF6, studies of compounds derived from petroleum of potential importance as new fuels and the development of explosives with energy estimates of the enthalpies of bond dissociation and combustion of new organic compounds.

Conclusions:

Computational thermochemistry is a current tool to solve chemistry problems where experimentation is difficult and with a high economic cost. It is expected in the future that this area will develop new methods and computational codes that allow studying large molecular systems important in other areas of science such as physics, biology, materials science, among others.