Monatshefte für Chemie - Chemical Monthly

, Volume 139, Issue 4, pp 309–318

Accurate thermochemistry from quantum chemical calculations?

Review

DOI: 10.1007/s00706-007-0798-8

Cite this article as:
Fabian, W. Monatsh Chem (2008) 139: 309. doi:10.1007/s00706-007-0798-8

Abstract

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.

Keywords

Thermodynamics; Ab initio calculations; Computer chemistry; Enthalpy of formation.

Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Institut für ChemieKarl-Franzens Universität GrazGrazAustria