Table 6 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)
From: Molecular structure and modeling studies of azobenzene derivatives containing maleimide groups
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 |