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III.D.10.

Calculated singlet - triplet Gaps for CCH2 (vinylidene)

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 211
G2MP2 208
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 7 57 57 54 76 77 84 82 84 82   83 88 89 88 89 89
ROHF   57 57 54 76 77 94 82 84     83 88   88 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        
PBEPBE 154 168 168 167 174 175 181 179 180 178   178 182     183  
PBEPBEultrafine         174                        
TPSSh         167   173           173        
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                  
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    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 52 76 53 79 50 50
density functional B3LYP 176 186 178 188 175 175
Moller Plesset perturbation MP2 162 194 170 200 163 164
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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