Table 7.
Correlations between BDEs calculated at different levels of theory and estimations by PM6 and ASNN a
| |
B3LYP/6-311++G(3df,2p)//B3LYP/6-31G(d,p) |
B3LYP/6-311++G(d,p)//DFTB |
||||||
|---|---|---|---|---|---|---|---|---|
| RMSD | MAD | MaxError | R2 | RMSD | MAD | MaxError | R2 | |
| B3LYP/6-311++G(d,p)//DFTB |
3.04 |
1.82 |
21.41 |
0.985 |
|
|
|
|
| PM6 |
16.88 |
15.46 |
46.03 |
0.901 |
17.52 |
15.98 |
49.57 |
0.890 |
| ASNN | 5.18 | 3.38 | 33.58 | 0.956 | 5.16 | 3.21 | 34.99 | 0.954 |
a 787 bonds were used for the comparison, from the molecules of the test set that could be calculated with all DFT and PM6 methods.