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III.D.10.

Calculated singlet - triplet Gaps for SF+ (sulfur monofluoride 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 -120
G2MP2 -124
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -230 -213 -218 -223 -223 -223 -224 -224 -224 -223 -222 -221 -224 -224 -223 -224 -223
density functional LSDA -145 -134 -134 -139 -138 -138 -139 -138 -138 -137   -136 -137   -138 -136  
SVWN   -136     -157   -139                    
BLYP -148 -138 -139 -142 -143 -143 -144 -143 -143 -143   -142 -143        
B1B95 -156 -149 -149 -154 -154 -154 -155 -154 -154 -153   -152 -153 -153   -153 -153
B3LYP -154 -145 -147 -151 -152 -152 -153 -152 -152 -152 -152 -150 -152 -152 -152 -152 -152
B3LYPultrafine         -152                     -152  
B3PW91 -160 -153 -155 -159 -160 -160 -162 -161 -161 -161   -159 -161        
mPW1PW91 -164 -157 -160 -164 -165 -165 -167 -165 -165 -166   -164 -166        
M06-2X         -147                        
PBEPBE -155 -146 -147 -151 -152 -152 -154 -153 -153 -153   -151 -154 -153     -153
PBE1PBE         -166                        
TPSSh         -161   -162           -162        
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        
MP3         -168   -168                    
MP3=FULL         -167   -168                    
MP4   -136     -151       -150                
B2PLYP         -155               -152        
Configuration interaction CID   -166 -165 -175 -174     -174                  
CISD   -163 -164 -173 -174     -174                  
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   -144 -133  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   -231   -231 -229 -219
density functional B3LYP -156 -158 -156 -158 -155 -149
Moller Plesset perturbation MP2 -165 -172 -166 -171 -166 -161
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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