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

From: QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules

Reference MAE RMSE maxAE
G4MP2 6.1 (5.0) 7.3 (6.1) 18.2 (16.0)
G4 5.4 (4.9) 6.3 (5.9) 15.4 (14.4)
CBS-QB3 5.6 (4.5) 6.7 (5.5) 16.7 (13.4)
  1. The data in the parenthesis are from QM9 database.