Table 2.
Errors in HTBH38∕04 and NHTBH38∕04 reaction energies and AE6 atomization energies; details as in Table 1.
| Functional | HTBH38 | NHTBH38 | AE6 | |||
|---|---|---|---|---|---|---|
| SCF | Post-HF | SCF | Post-HF | SCF | Post-HF | |
| Mean absolute error (kcal∕mol) | ||||||
| LSDA | 6.7 | 6.4 | 6.7 | 4.6 | 77.0 | 68.5 |
| PBE | 3.2 | 3.0 | 3.7 | 2.0 | 15.1 | 10.2 |
| RPBE | 1.8 | 1.7 | 2.8 | 1.6 | 9.7 | 14.6 |
| HCTH407 | 1.8 | 1.8 | 2.6 | 1.6 | 5.6 | 9.7 |
| PBEh | 1.6 | 1.5 | 2.2 | 1.7 | 6.1 | 5.3 |
| PBE-HandH | 1.5 | 1.5 | 3.2 | 3.2 | 10.7 | 12.6 |
| LC-ωPBE | 1.8 | 1.8 | 2.0 | 1.6 | 4.9 | 6.5 |
| Mean error (kcal∕mol) | ||||||
| PBE | 0.1 | 0.1 | 1.6 | 1.1 | 11.9 | 4.4 |
| HCTH407 | −0.5 | −0.5 | 0.9 | 0.3 | −2.6 | −9.7 |
| LC-ωPBE | 0.1 | 0.2 | −1.0 | −1.3 | −2.2 | −6.5 |