Table 1: Calculated EHOMO, ELUMO, energy band gap (EH-EL), chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S), and global electrophilicity index (ω) for tricine and its complexes.
| Compound | EHeV | ELeV | (EHEL)eV | χeV | μeV | ηeV | SeV−1 | ωeV | σeV |
| L1; C6H13NO5 | −5.180 | −0.678 | −4.502 | 2.929 | −2.929 | 2.251 | 1.1255 | 1.9056 | 0.444 |
| [Co(L1-H)2]·0.5H2O | −5.503 | −5.195 | −0.308 | 5.349 | −5.349 | 0.145 | 0.077 | 98.6613 | 6.8965 |
| [Co(L1)2Cl2]·2.5H2O | −5.723 | −5.150 | −0.573 | 5.437 | −5.4365 | 0.287 | 0.1433 | 51.580 | 3.490 |
| [Cu(L1)2Cl2]·3H2O | −5.278 | −4.958 | −0.32 | 5.118 | −5.118 | 0.16 | 0.08 | 81.856 | 6.25 |
| [Ni(L1)2(Cl)2(H2O)2]·H2O | −5.433 | −5.328 | −0.105 | 5.380 | −5.380 | 0.0525 | 0.0262 | 275.66 | 19.047 |
| [Ni(L1-H)2(H2O)2] | −5.561 | −4.809 | −0.752 | 5.185 | −5.185 | 0.376 | 0.188 | 35.750 | 2.6595 |
| [Cd(L1)2(Ac)2]·H2O | −5.367 | −1.942 | −3.425 | 3.6545 | −3.6545 | 1.7125 | 0.85625 | 3.89937 | 0.58394 |
| [Zn(L1)2Cl2]·EtOH | −5.927 | 2.530 | 3.397 | 4.2285 | −4.2285 | 1.6985 | 0.84925 | 5.2635 | 0.58875 |