Accurate thermochemistry from quantum chemical calculations?
- First Online:
- 257 Downloads
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.
KeywordsThermodynamics; Ab initio calculations; Computer chemistry; Enthalpy of formation.
Unable to display preview. Download preview PDF.