Table 2.
Modela | δavg (%) | δaniso (%) | RRMS (%) |
---|---|---|---|
Polarizability training dataset: 265 molecules | |||
G1-4 | 5.0 | 20.9 | 12.7 |
G1-9 | 3.2 | 9.1 | 6.7 |
G1-12 | 2.9 | 5.3 | 5.0 |
G1-24 | 2.3 | 5.2 | 4.4 |
| |||
Polarizability validation dataset: 442 molecules | |||
G1-4 | 4.0 | 18.2 | 12.3 |
G1-9 | 2.7 | 7.6 | 6.7 |
G1-12 | 2.6 | 5.1 | 5.3 |
G1-24 | 2.1 | 5.4 | 4.6 |
| |||
Polarizability dataset: 707 molecules | |||
G1-4 | 4.4 | 19.2 | 12.4 |
G1-9 | 2.9 | 8.2 | 6.7 |
G1-12 | 2.7 | 5.2 | 5.2 |
G1-24 | 2.2 | 5.4 | 4.6 |
Model using the parameters given in Table 1.