HEATS OF FORMATION OF COMPOUNDS: QUANTUM CALCULATIONS INSTEAD OF EXPERIMENTAL METHODS

Abstract

Using ab initio molecular orbital theory or Density Functional Theory to calculate standard-heats of formation of compounds instead of experimental methods which are expensive, needing high educational experts on spectro-scopic methods and in several cases are not been able to measure. Calculations can also be used to predict heats of formation for compounds for which these quantities are not experimental available. With an error of £ 5 kJ/mol at CCSD(T)/6-311++G(3df,2p) // MP2/6-311++G(d,p) level and depending on three main factors: working reactions, calculating methods and standard-heats of formation of basis compounds.