DFT with the G3MP2B3 Method

It is important and of value to try to validate the accuracy of the Density Functional method in order to use DFT to estimate thermochemistry in large oxygenated hydrocarbons, where high level ab initio calculations may not be possible. Enthalpies (A are calculated for the 

In the present chapter, we test the use of the common Density Functional Theory (B3LYP/6-311G(d,p) by comparing enthalpy results obtained for the unsaturated oxy- 

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