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III.D.10.

Calculated singlet - triplet Gaps for HCS- (Thioformyl 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  
composite G4 55

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF -36   -28  
density functional B3LYP 31   33  
B3LYPultrafine       34
TPSSh 22 23 24  
Moller Plesset perturbation MP2 34   49  
MP3   33    
MP3=FULL 31 38    
B2PLYP     38  
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.
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