Total energy (au), energy of HOMO (eV), energy of LUMO (eV), energy gap (eV), and dipole moment (Debye) of PyT and its Ni(PyT) nanocomplex.

Compound	Total energy (au)	Dipole moment (Debye)	E HOMO (eV)	E LUMO (eV)	E g (eV)
PyT	−1384	6.712	−5.582	−1.783	3.797
Ni-PyT	−4429	4.940	−3.193	−2.155	1.038