Calculated singlet - triplet Gaps for
OH+ (hydoxyl cation)
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 |
AM1 |
|
| PM3 |
|
| PM6 |
|
| composite |
G1 |
-229 |
| G2MP2 |
-232 |
| G2 |
-231 |
| G3 |
-235 |
| G3B3 |
-236 |
| CBS-Q |
-227 |
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.
