Table 1 Validation of atomization enthalpies at B3LYP/6-31G(2df,p)-level.

From: Quantum chemistry structures and properties of 134 kilo molecules

Reference MAE RMSE maxAE
G4MP2 5.0 6.1 16.0
G4 4.9 5.9 14.4
CBS-QB3 4.5 5.5 13.4
  1. For 100 molecules randomly drawn out of the pool of 134k molecules, mean absolute error (MAE), root mean square error (RMSE), and maximal absolute error (maxAE) with respect to more accurate reference methods are reported.
  2. All values are in kcal/mol.