Table 1.
Mean and mean absolute errors in self-consistent (SCF) and post-HF 6-311++G(3df,3pd) reaction barrier heights of the HTBH38∕04 and NHTBH38∕04 test sets.
| Functional | HTBH38 hydrogen transfer | Non-hydrogen-transfer reactions of the NHTBH38 set | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Nucleophilic substitution (16) | Heavy-atom transfer (12) | Unimolecular and association (10) | Full NHTBH38 | |||||||
| SCF | Post-HF | SCF | Post-HF | SCF | Post-HF | SCF | Post-HF | SCF | Post-HF | |
| Mean absolute errors (kcal∕mol) | ||||||||||
| LSDA | 17.9 | 10.2 | 8.4 | 1.3 | 23.8 | 12.9 | 6.1 | 3.5 | 12.7 | 5.5 |
| PBE | 9.7 | 3.5 | 6.8 | 1.6 | 15.3 | 8.6 | 3.5 | 2.5 | 8.6 | 4.0 |
| RPBE | 6.8 | 2.0 | 5.5 | 2.6 | 12.5 | 7.6 | 2.8 | 2.7 | 7.0 | 4.2 |
| HCTH407 | 5.8 | 1.9 | 2.5 | 5.0 | 9.3 | 7.4 | 2.3 | 4.3 | 4.6 | 5.6 |
| PBEh | 4.6 | 1.7 | 1.9 | 3.1 | 7.0 | 5.6 | 2.3 | 2.5 | 3.6 | 3.7 |
| PBE-HandH | 1.5 | 2.0 | 2.4 | 4.5 | 2.2 | 5.4 | 2.7 | 2.9 | 2.4 | 4.4 |
| LC-ωPBE | 1.3 | 2.6 | 2.8 | 5.8 | 1.9 | 7.2 | 2.3 | 3.3 | 2.4 | 5.6 |
| Mean errors (kcal∕mol) | ||||||||||
| PBE | −9.7 | −3.1 | −6.8 | 1.6 | −15.3 | −0.7 | −3.1 | 1.8 | −8.5 | 0.9 |
| HCTH407 | −5.8 | 0.6 | −2.5 | 5.0 | −9.3 | 6.1 | −0.9 | 4.3 | −4.2 | 5.2 |
| LC-ωPBE | −0.5 | 2.4 | 2.8 | 5.8 | −0.6 | 7.2 | 1.4 | 3.3 | 1.4 | 5.6 |