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Calculated singlet - triplet Gaps for SF+ (sulfur monofluoride cation)

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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
composite G1 -120
G2MP2 -124
G4 -125

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     -223           -222       -223
density functional BLYP     -143                    
B3LYP                 -152        
B3LYPultrafine                       -152  
M06-2X   -147 -147                    
PBE1PBE     -166                    
TPSSh     -161 -162     -162       -162    
wB97X-D   -146 -152 -153   -152     -152 -153 -152 -152  
B97D3 -153   -160 -160   -159   -160 -159   -161 -160  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -167   -165       -164        
MP3       -168                  
MP3=FULL     -167 -168                  
B2PLYP     -155               -152    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -224
density functional B3LYP                 -152
PBEPBE                 -153
Moller Plesset perturbation MP2                 -155
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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