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III.D.10.

Calculated singlet - triplet Gaps for O2 (Oxygen diatomic)

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  
composite G1 -111
G2MP2 -112
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -217 -215 -215 -221 -223 -223 -223 -223 -223 -223 -223 -222 -224 -224 -223 -224 -224
density functional LSDA -174 -161 -161 -159 -156 -156 -152 -155 -155 -154 -153 -156 -152   -152 -150  
SVWN   -161     -156 -156 -152 -155 -155 -154   -156 -152   -152 -150  
BLYP -171 -159 -159 -158 -156 -156 -153 -155 -155 -156 -154 -157 -154        
B1B95 -183 -179 -179 -181 -166 -177 -175 -176 -176 -175 -164 -176 -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 -170 -173 -173 -171 -171 -168 -170 -172 -173 -171 -170 -169   -171 -170  
M06-2X -167 -158 -158 -160 -157 -157 -156 -158 -158 -156 -156 -157 -156   -156 -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        
Moller Plesset perturbation MP2 -121 -105 -105 13004 -131 -131 -128 -130 -130 -128 -127 -132 -124 -120 -128 -121 -119
MP2=FULL -120 -105 -105 13007 -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  
Configuration interaction CID   -140 -140 -149 -157     -155                  
CISD   -139 -139 -149 -157     -156                  
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             -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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -221 -224 -223 -225 -222 -223
density functional B3LYP -164 -163 -163 -163 -164 -164
Moller Plesset perturbation MP2 -106 -126 -105 -125 -103 -103
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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