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Calculated singlet - triplet Gaps for O2 (Oxygen diatomic)

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
composite G2 -114
G3 -124
G3B3 -121
G4 -118
CBS-Q -123

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 -217 -215 -215 -221 -223 -223 -223 -223 -223 -223   -223 -222 -224 -224 -223 -224 -224 -224
density functional LSDA -174 -161 -161 -159 -156 -156 -152 -155 -155 -154   -153 -156 -152   -152 -150    
BLYP -171 -159 -159 -158 -156 -156 -153 -155 -155 -156   -154 -157 -154          
B1B95 -178 -167 -167 -167 -166 -166 -164 -165 -165 -164   -164 -166 -163   -163 -162    
B3LYP -176 -165 -165 -165 -164 -164 -162 -163 -163 -164   -162 -164 -162 -161 -162 -161 -161  
B3LYPultrafine         -164               -164 -162   -162 -161    
B3PW91 -181 -170 -170 -170 -169 -169 -167 -168 -168 -169   -167 -169 -167          
mPW1PW91 -184 -173 -173 -173 -173 -173 -171 -172 -172 -173   -171 -173 -171   -171 -170    
M06-2X -168 -158 -158 -160 -157 -157 -156 -157 -157 -156   -156 -157 -156   -155 -155    
PBEPBE -178 -164 -164 -163 -162 -162 -158 -161 -161 -161   -159 -162 -159   -158 -158    
PBEPBEultrafine         -162               -162 -159   -158 -158    
PBE1PBE -186 -173 -173 -174 -174 -174 -171 -173 -173 -173   -172 -174 -172   -171 -171    
HSEh1PBE -186 -172 -172 -173 -173 -173 -170 -172 -172 -172   -171 -173 -171   -170 -170    
TPSSh         -166   -163             -164          
wB97X-D     -165   -164   -161   -163     -163 -183 -162     -161    
B97D3   -174     -171   -167   -170   -167 -169   -169     -167    
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 -121 -105 -105   -131 -131 -128 -130 -130 -128   -127 -132 -124 -120 -128 -121 -119  
MP2=FULL -120 -105 -105   -131 -131 -127 -130 -130 -128   -127 -132 -124 -120 -128 -122 -119  
MP3         -149                            
MP3=FULL         -149   -148                        
MP4   -107     -130       -126     -124 -129 -122   -127 -120    
MP4=FULL   -107     -130       -127       -129 -122   -127 -121    
B2PLYP         -154                            
Configuration interaction CID   -140 -140 -149 -157     -155                      
CISD   -139 -139 -149 -157     -156                      
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   -122 -122 -134 -141 -141 -141 -139 -139 -139   -139 -140 -138   -141 -138    
QCISD(T)         -129             -127 -128 -126   -129 -125    
Coupled Cluster CCD   -124 -124 -135 -140 -140 -139 -138 -138 -138   -137 -139 -136   -139 -135    
CCSD         -141             -139 -140 -138 -137 -141 -137 -136  
CCSD=FULL         -141             -139 -140 -138 -137 -141 -138 -137  
CCSD(T)         -129             -126 -128 -125 -124 -128 -125 -123  
CCSD(T)=FULL         -129             -126 -128 -125 -124 -128 -125 -124  
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 -221 -224 -223 -225 -222 -223     -224
density functional B3LYP -164 -163 -163 -163 -164 -164     -162
PBEPBE                 -159
Moller Plesset perturbation MP2 -106 -126 -105 -125 -103 -103     -124
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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