Accurate thermochemistry from quantum chemical calculations?

摘要

The answer to the title question is definitely "yes" -at least for fairly small molecules.Computational procedures,namely the Weizmann (Wn) and Gaussian-3 (G3) family of methods,the complete basis set extrapolation scheme (CBS-x),the "high accuracy extrapolated ab initio thermochemistry" (HEAT) as well as the "correlation consistent composite approach" (ccCA),aimed at energies with chemical accuracy or even better (sub kJ mol~(-1)) are described and several applications illustrating the level of accuracy that can be achieved are presented.