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HSE’s performance for molecular properties. Mean absolute errors (MAE) in the G3 set of molecular heats of formation126 (kcal mol−1), the HTBH38 and NHTBH38 sets of hydrogen-transfer and non-hydrogen-transfer reaction barrier heights127,128 (kcal mol−1), and the total energies of atoms H–Ar (mH/electron). Results from ref. 125
| Functional | G3/99 | HTBH38 | NHTBH38 | Atoms |
|---|---|---|---|---|
| PBE | 22.2 | 9.7 | 8.6 | 8.6 |
| PBEh | 6.7 | 4.6 | 3.6 | 7.1 |
| LC-ωPBE | 4.3 | 1.3 | 2.4 | 5.1 |
| HSE06 | 4.9 | 4.6 | 3.9 | 6.2 |
