Table 9.
Computed barrier heights (kcal/mol) with DFTB3, with and without included dispersion and DFT (PBE-D3 and B3LYP-D3) for the epoxidation of alkenes – PEREP database.
| No. | Reaction | B3LYP-D3/ TZP | PBE-D3/ TZP | DFTB3 | DFTB3- D3 |
B3LYP/TZP//DFTB3- D3 |
|
|---|---|---|---|---|---|---|---|
| 1. |
|
13.3 | 4.0 | 8.2 | 7.0 | 16.0 | |
| 2. |
|
10.5 | 1.9 | 7.1 | 5.2 | 10.0 | |
| 3. |
|
7.8 | −0.2 | 6.7 | 4.8 | 7.4 | |
| 4. |
|
5.8 | −1.6 | 5.7 | 3.8 | 4.6 | |
| 5. |
|
14.1 | 5.0 | 9.4 | 8.1 | 17.0 | |
| 6. |
|
15.2 | 5.7 | 9.1 | 7.8 | 17.0 | |
| 7. |
|
14.8 | 5.6 | 9.7 | 8.4 | 18.3 | |
| 8. |
|
12.9 | 4.1 | 8.6 | 7.3 | 13.4 | |
| 9. |
|
8.9 | 1.0 | 6.4 | 5.2 | 8.8 | |
|
| |||||||
| MSE[a] | −8.6 | −3.6 | −5.1 | 1.0 | |||
| MAE a] | 8.6 | 3.6 | 5.1 | 1.5 | |||
| RMSE a] | 8.7 | 4.1 | 5.3 | 1.9 | |||
| LE a] | 9.5 | 6.1 | 7.4 | 3.5 | |||
[a]
Compared to B3LYP-D3/ TZP results