Calculated singlet - triplet Gaps for
Al- (Aluminum atom anion)
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 |
aug-cc-pVTZ |
| hartree fock |
HF |
119 |
120 |
|
| density functional |
B3LYP |
|
72 |
|
| Moller Plesset perturbation |
MP2FC |
|
102 |
|
| MP2FU |
|
|
58 |
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.
