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Benchmark comparison of atomization enthalpies.
| Reference | MAE | maxAE | RMSE |
|---|---|---|---|
| CBS-QB3 | 4.9 (4.5) | 6.9 (5.5) | 15.4 (13.4) |
| G4 | 5.6 (4.9) | 6.6 (5.9) | 16.4 (14.4) |
| G4MP2 | 6.4 (5.0) | 8.0 (6.1) | 17.6 (16.0) |
The data inside the parenthesis are data from QM9, and the other one is the difference comparing to calculated data under B3LYP/6-31 G(2df,p) level.
