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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  
PM6  
composite G1 211
G2MP2 208
G2 207
G3 196
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 7 57 57 54 76 77 84 82 84 82   83 88 88 89
density functional BLYP 173 187 187 185 193 194 201 199 200 198   197 202    
B1B95 162 178 178 176 185 186 192 190 192     189 193    
B3LYP 165 182 182 180 190 190 197 195 196 194 198 193 198 198 199
B3LYPultrafine         190                    
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    
Moller Plesset perturbation MP2FC 132 160 160 163 192 192 200 200 200 205 201 195 210 203 213
MP2FU 133 160 160 164 192 192 200 200 200 204   195 210    
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            
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 MP2FC 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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