Table 4.
Computed reaction energies (kcal/mol) with DFTB3, with and without included dispersion, and DFT (PBE-D3 and B3LYP-D3) for the Conformers, Isomers, Tautomers – CIT database.
| No. | Reaction | B3LYP-D3/ TZP |
PBE-D3/ TZP |
DFTB3 | DFTB3- D3 |
B3LYP/TZP//DFTB3- D3 |
|---|---|---|---|---|---|---|
| 1. |
|
6.3 | 6.2 | 4.3 | 4.3 | 6.3 |
| 2. |
|
5.2 | 5.2 | 3.3 | 2.6 | 5.1 |
| 3. |
|
1.9 | 1.9 | 1.0 | 0.7 | 1.8 |
| 4. |
|
5.0 | 4.7 | 3.3 | 4.2 | 5.0 |
| 5. |
|
4.7 | 4.4 | 4.0 | 3.2 | 4.8 |
| 6. |
|
1.3 | 0.8 | 3.5 | 2.7 | 3.4 |
| 7. |
|
8.9 | 10.7 | 6.0 | 6.1 | 8.4 |
| 8. |
|
2.8 | 1.0 | 3.7 | 3.6 | 1.0 |
| 9. |
|
1.0 | 3.2 | 0.9 | 0.8 | 2.7 |
| 10. |
|
1.5 | 2.2 | 2.3 | 2.1 | 1.5 |
| 11. |
|
2.1 | 2.6 | 2.9 | 2.9 | 2.1 |
| 12. |
|
0.8 | 0.8 | 0.7 | 0.7 | 0.9 |
| 13. |
|
13.5 | 12.9 | 11.5 | 11.5 | 12.4 |
| 14. |
|
11.9 | 11.4 | 12.0 | 12.0 | 12.2 |
| 15. |
|
13.8 | 12.0 | 13.2 | 13.3 | 13.0 |
| 16. |
|
11.4 | 10.4 | 12.9 | 13.1 | 11.4 |
| 17. |
|
10.0 | 7.7 | 5.8 | 5.8 | 9.9 |
| 18. |
|
7.4 | 5.8 | 7.0 | 7.1 | 8.1 |
| 19. |
|
3.9 | 3.6 | 5.0 | 5.0 | 3.9 |
| 20. |
|
5.5 | 9.4 | 4.3 | 4.2 | 6.7 |
|
| ||||||
| MSE[a] | −0.1 | −0.6 | −0.7 | 0.1 | ||
| MAE a] | 1.0 | 1.3 | 1.3 | 0.5 | ||
| RMSE a] | 1.4 | 1.6 | 1.6 | 0.9 | ||
| LE a] | 3.9 | 4.2 | 4.2 | 2.1 | ||
[a]
Compared to B3LYP-D3/ TZP results