Table 8 Molecular parameters of the Co(II) and Ni(II) complexes
Parameter | [Co(OBH)2Cl]Cl·½EtOH | [Ni2(OBH)Cl4]·H2O·EtOH |
|---|---|---|
Total energy (kcal/mol) | −174051.6072885 | −151380.5229794 |
Total energy (a.u.) | −277.368857336 | −241.240189251 |
Binding energy (kcal/mol) | −6649.8942255 | −3610.0626914 |
Isolated atomic energy (kcal/mol) | −167401.7130630 | −147770.4602880 |
Electronic energy (kcal/mol) | −1559859.4974432 | −935598.9682580 |
Core–core interaction (kcal/mol) | 1385807.8901548 | 784218.4452785 |
Heat of formation (kcal/mol) | −261.3762255 | −159.9386914 |
Gradient (kcal/mol/Å) | 53.4569309 | 42.0607388 |
Dipole (Debyes) | 4.949 | 0.413 |