Table 7 The Global Chemical Reactivity Descriptors (GCRD)

E_HOMO [eV]

− 0.16425

− 0.1265

− 0.05569

− 0.08433

E_LUMO [eV]

− 0.070417

− 0.02454

− 0.02351

− 0.03339

ΔE_{(LUMO–HOMO)} [eV]

0.093833

0.10196

0.03218

0.05094

η [eV]

0.0469165

0.05098

0.01609

0.02547

σ [eV]⁻¹

21.31446293

19.6155355

62.15040398

39.26187672

I_p [eV]

0.16425

0.1265

0.05569

0.08433

E_A [eV]

0.070417

0.02454

0.02351

0.03339

χ [eV]

0.1173335

0.07552

0.0396

0.05886

µ [eV]

− 0.1173335

− 0.07552

− 0.0396

− 0.05886

ω [eV]

0.146719707

0.055936352

0.048730889

0.068011378

Total energy (kcal mol⁻¹)

− 728,969.9533

− 2,191,623.678

− 1,883,073.115

− 1,771,492.75

The dipole moment [Debye]

3.7766

14.9896

13.31989

17.1919