Table 5.
Accuracy of dissociation energies predicted by ASNN, RF and calculated by PM6 (against B3LYP-calculated BDEs) for different types of bonds a,b
|
PM6 |
RF |
ASNN |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| RMSD | Max Error | MAD | R2 | RMSD | Max error | MAD | R2 | RMSD | Max error | MAD | R2 | |
| C-C |
21.38 |
49.57 |
19.27 |
0.806 |
6.64 |
23.83 |
4.69 |
0.907 |
5.47 |
22.95 |
3.72 |
0.938 |
| C-H |
18.06 |
35.48 |
17.15 |
0.869 |
3.77 |
19.79 |
2.34 |
0.942 |
3.68 |
22.64 |
2.20 |
0.944 |
| C-N |
17.30 |
39.60 |
15.10 |
0.919 |
8.52 |
26.15 |
5.87 |
0.928 |
6.70 |
17.33 |
5.02 |
0.955 |
| C-O |
13.97 |
24.54 |
12.45 |
0.969 |
6.73 |
21.10 |
4.96 |
0.971 |
5.42 |
16.67 |
3.87 |
0.979 |
| C-S |
7.78 |
14.83 |
6.42 |
0.881 |
5.99 |
14.30 |
4.53 |
0.887 |
4.29 |
10.46 |
3.20 |
0.950 |
| N-H |
12.04 |
20.45 |
11.03 |
0.799 |
8.39 |
37.07 |
5.47 |
0.576 |
8.31 |
34.99 |
5.19 |
0.586 |
| O-H |
10.73 |
15.45 |
9.58 |
0.975 |
12.35 |
24.78 |
9.02 |
0.704 |
12.46 |
22.54 |
9.53 |
0.586 |
| N-N |
13.06 |
22.99 |
10.21 |
0.779 |
13.03 |
21.95 |
12.14 |
0.514 |
10.10 |
15.12 |
8.47 |
0.736 |
| N-O |
10.51 |
18.85 |
8.72 |
0.635 |
5.01 |
9.11 |
3.89 |
0.912 |
7.58 |
17.63 |
5.07 |
0.827 |
| S-O | 25.90 | 26.04 | 25.90 | 1.000 | 0.69 | 0.78 | 0.69 | 1.000 | 1.94 | 2.01 | 1.94 | 1.000 |
a 787 bonds were used for the comparison, from the molecules of the test set that could be calculated with PM6.
b Each line corresponds to a type of bond between atoms of specific elements (all bond orders included).