Table 5 Quantum global reactivity descriptors of the TMP molecule

E_total (hartree)

− 989.054

− 989.071

Volume (bohr³/mol)

2174.001

2561.223

Dipole moment μ^* (Debye)

4.05

4.97

E_HUMO (eV)

− 5.883

− 6.154

E_LUMO (eV)

− 0.637

− 0.897

E_HOMO− 1 (eV)

− 6.346

− 6.522

E_HOMO− 2 (eV)

− 6.590

− 6.803

Energy gap ΔE (eV)

5.245

5.258

Hardness (η) (eV)

2.623

2.629

Hyper-hardness (γ)

4.782

4.890

Softness S (eV⁻¹)

0.381

0.380

Chemical potential (\(\pi\)) (eV)

− 3.260

− 3.525

Electrophilicity (ω) (eV)

2.026

2.364

Maximum charge transfer (ΔN)

1.243

1.341