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

18 11 02 13 31
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 PM3  
composite G2 -123
G3 -130
G3B3 -130
G4 -125
CBS-Q -129

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -230 -213 -218 -223 -223 -223 -224 -224 -224 -223   -222 -221 -224 -224 -223 -224 -223 -223
density functional BLYP -148 -138 -139 -142 -143 -143 -145 -144 -144 -144     -142 -144          
B1B95 -156   -149 -154 -154 -154 -155 -154 -154 -153     -152 -153     -153    
B3LYP -154 -145 -147 -150 -152 -152 -153 -152 -152 -152   -152 -150 -152 -152 -152 -152 -152  
B3LYPultrafine         -152                       -152    
B3PW91 -160 -153 -156 -159 -161 -161 -162 -161 -161 -161     -159 -161          
mPW1PW91 -164 -157 -160 -164 -166 -166 -167 -166 -166 -166     -164 -166          
M06-2X     -146   -147           -146                
PBEPBE -155 -146 -148 -151 -153 -153 -154 -153 -153 -153     -151 -154   -153 -154    
PBE1PBE         -166                            
TPSSh         -161   -162     -162       -162          
wB97X-D     -146   -152   -153   -152     -152 -192 -152     -152    
B97D3   -153     -160   -161   -160   -160 -159   -161     -161   -160
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -159 -157 -158 -164 -167 -167 -168 -165 -165 -156   -164 -163 -155   -164 -154    
MP2=FULL -159 -156 -157 -163 -166 -166 -167 -164 -164 -155     -162 -154   -164 -153    
MP3             -168                        
MP3=FULL         -167   -168                        
B2PLYP         -155                 -153          
B2PLYP=FULLultrafine         -155               -152 -152          
Configuration interaction CID   -166 -165 -175 -174     -174                      
CISD   -163 -164 -173 -174     -174                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -147 -146 -153 -155 -155 -156 -155 -155 -144     -151 -144          
QCISD(T)         -146               -143 -134   -144 -134    
Coupled Cluster CCD   -154 -148 -160 -155 -155 -156 -155 -155 -142     -152 -142   -153 -141    
CCSD         -157                            
CCSD(T)                         -142 -134 -131 -144 -133 -130  
CCSD(T)=FULL                             -132     -131  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 -339 -231   -231 -229 -219     -224
density functional B3LYP -156 -158 -156 -158 -155 -149     -152
PBEPBE                 -153
Moller Plesset perturbation MP2 -165 -172 -166 -171 -166 -161     -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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