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Root mean square deviation (RMSD) and average relative error (ARE) used for ascertaining the goodness-of-fit between observed and predicted bond lengths and angles for the molecule (E)-1 ( C16H11N3O2)
| AM1 | PM3 | B3LYP / 6-31+G(d,p) | RHF / 6-31+G(d,p) | |
|---|---|---|---|---|
| Bond lengths | ||||
| RMSD, (Å) | 0.3567 | 0.3428 | 0.3111 | 0.2401 |
| ARE, (%) | 6.4427 | 6.1093 | 5.5991 | 5.0003 |
| Interatomic angles | ||||
| RMSD, (deg °) | 1.7406 | 1.7903 | 0.4967 | 0.6867 |
| ARE, (%) | 1.3338 | 0.9386 | 0.9478 | 0.9692 |
