Calculated singlet - triplet Gaps for
Li2 (Lithium diatomic)
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
| semi-empirical |
PM6 |
|
Methods with standard basis sets
|
|
6-31G* |
TZVP |
| hartree fock |
HF |
11 |
15 |
| density functional |
B3LYP |
|
86 |
| Moller Plesset perturbation |
MP2FC |
|
51 |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.
