Table 2: Some electronic and thermodynamic parameters of NiMDBz, NiEDBz, ZnMDBz, and ZnEDBz.

ParametersNiMDBzNiEDBzZnMDBzZnEDBz

(eV)
(eV)
(eV)3.813.664.984.97
(eV)6.146.046.396.37
(eV)2.332.331.411.40
(eV)4.244.183.903.88
(eV)1.911.862.502.48
(Debye)4.144.313.663.73
BE (kcal/mol)498.58394.52
(kcal/mol)
(cal/mol)
(kcal/mol)

All thermodynamic parameters are zero-point and thermal energies corrected. Thermodynamic data for monatomic M2+ (M = Ni, Zn) ions were obtained from B3LYP/LANL2DZ theory.