Benchmark Calculations for Molecular Systems—Energy and Geometry

1 Benchmark Calculations for Molecular Systems—Energy and Geometry 

A number of points need to be kept in mind when considering the values listed in Table 10.1. The precision of the results is characterized by the mean absolute error, that is, the mean of the absolute value of the difference 

TABLE 10.1 Typical Accuracy for B3LYP DFT Calculations on Small Molecule Test Sets  

Physical Property Typical Mean Absolute Error Typical Value in Test Sets 

Atomization energies 1 2kcal/mol(10 20kcal/mol 500 kcal/mol (58 kcal/mol 

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