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Calculated singlet - triplet Gaps for CCH2 (vinylidene)

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 207
G3 196
G4 200
CBS-Q 195

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 7 57 57 54 76 77 84 82 84 82     83 88 89 88 89 89 89
density functional LSDA 168 183 183 182 191 192 199 197         209     211      
BLYP 173 187 187 185 193 194 201 199 200 198     197 202          
B1B95 161 180 180 178 187 196 194 192 194       191 196          
B3LYP 165 182 182 180 190 190 197 195 196 194   198 193 198 199 198 199 199  
B3LYPultrafine         190                 198          
B3PW91 145 162 162 161 169 170 176 174 175 173     173 177          
mPW1PW91 139 157 157 156 164 165 171 169 171 169     168 172          
M06-2X     170                                
PBEPBE 154 168 168 167 174 175 181 179 180 178     178 182     183    
PBEPBEultrafine         174                            
TPSSh         167   173     170       173          
wB97X-D     175   183   190   190     190 190 192     193    
B97D3   179     181   190   190   192 191   191     191    
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 132 160 160 163 192 192 200 200 200 205   201 195 210   203 213    
MP2=FULL 133 160 160 164 192 192 200 200 200 204     195 210   203 213    
MP3             196                        
MP3=FULL         197   203                        
MP4   170     206                            
Configuration interaction CID   149 149 151 181     186                      
CISD   135 135 136 170     176                      
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 108 135 135 136 173 172 179 179 178 183     175 187          
QCISD(T)         176   183   182                    
Coupled Cluster CCD 147 161 161 164 198 197 204 204 203 209     201 212          
CCSD         172   180   178                    
CCSD(T)         177   185   182       179 192   185 194    
CCSD(T)=FULL         176               179 192   185      
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 52 76 53 79 50 50     88
density functional B3LYP 176 186 178 188 175 175     199
PBEPBE                 182
Moller Plesset perturbation MP2 162 194 170 200 163 164     210
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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