Table 3.
Computed isomerization reaction energies (kcal/mol) with DFTB3, with and without included dispersion, and single point DFT B3LYP energies on DFTB3-D3 geometries for large organic molecules – the ISOL22 database;35–36 Comparison to previous DFT and reference values is also given. Previous DFT results are obtained on B97-D/TZVP35 geometries.
| No. | Reaction | B3LYP- D3/ def2- QZVP58 |
PBE- D3/ def2- QZVP61 |
DFTB3 | DFTB3- D3 |
B3LYP/TZP//DFTB3- D3 |
Ref. value36 |
|---|---|---|---|---|---|---|---|
| 1. |
|
25.6 | 31.3 | 26.5 | 32.3 | 24.6 | 37.5 |
| 2. |
|
6.9 | 7.0 | 8.3 | 8.1 | 6.4 | 9.8 |
| 3. |
|
23.0 | 30.5 | 33.8 | 35.8 | 23.2 | 32.8 |
| 4. |
|
23.0 | 25.7 | 28.2 | 27.7 | 22.8 | 25.5 |
| 5. |
|
10.7 | 13.4 | 12.3 | 15.2 | 10.9 | 17.4 |
| 6. |
|
42.5 | 38.8 | 46.6 | 40.6 | 44.7 | 22.3 |
| 7. |
|
20.3 | 18.7 | 16.3 | 17.6 | 20.1 | 21.8 |
| 8. |
|
3.4 | 5.9 | 3.4 | 4.2 | 2.8 | 6.8 |
| 9. |
|
37.3 | 30.7 | 35.3 | 35.4 | 36.4 | 37.9 |
| 10. |
|
0.6 | 0.0 | −3.8 | −4.0 | 1.9 | 0.2 |
| 11. |
|
30.8 | 31.1 | 48.4 | 48.9 | 31.4 | 33.5 |
| 12. |
|
4.6 | 7.0 | 5.3 | 5.9 | 5.9 | 5.3 |
| 13. |
|
−1.0 | 1.5 | 23.7 | 24.8 | 3.3 | 3.1 |
| 14. |
|
23.3 | 23.5 | 24.5 | 24.2 | 24.6 | 22.8 |
| 15. |
|
−0.9 | 4.9 | 3.8 | 4.4 | −1.2 | 10.3 |
| 16. |
|
15.3 | 11.8 | 24.1 | 26.6 | 18.4 | 22.6 |
| 17. |
|
20.3 | 17.2 | 17.3 | 17.5 | 21.7 | 18.3 |
| 18. |
|
3.6 | 4.5 | 4.2 | 3.8 | 3.1 | 4.7 |
| 19 |
|
−2.1 | 2.7 | −7.9 | −6.8 | −0.6 | 11.2 |
| 20. |
|
−11.1 | −9.3 | −14.3 | −13.8 | −14.0 | 0.8 |
| 21. |
|
14.3 | 15.1 | 5.4 | 6.4 | 14.4 | 23.4 |
|
| |||||||
| MSE | −3.7 | −2.7 | −1.3 | −0.6 | −3.2 | ||
| MAE | 5.9 | 4.5 | 7.6 | 7.0 | 6.1 | ||
| RMSE | 8.0 | 6.2 | 10.7 | 9.8 | 8.3 | ||
| LE | 20.2 | 16.5 | 24.3 | 21.7 | 22.4 | ||