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Calculated singlet - triplet Gaps for CF2 (Difluoromethylene)

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 247
G3 235
G3B3 234
G4 235
CBS-Q 238

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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 89 116 116 92   136 134 135 135 138   133 136 137 132 136 136 137 136
density functional LSDA 213 220 220 208 235 235 236 237 237 238     236 237 235        
BLYP 208 214 214 203 226 226 227 226 226 229     226 228          
B1B95 195 217 217 204 223 234 235 236 236 238     236 224 222 223      
B3LYP 191 203 203 189 218 218 219 219 219 222   217 219 221 217 220 219 221  
B3LYPultrafine         219                     220      
B3PW91 187 194 194 179 207 207 206 207 207 209     208 207          
mPW1PW91 181 185 189 173 199 199 198 199 202 204     200 200 200 201      
M06-2X     202                                
PBEPBE 207 208 208 197 217 217 217 217 217 219     218 217 216 216      
PBE1PBE         204                            
TPSSh         207   206     209       207          
wB97X-D     204   221   221   223     218 220 223   222      
B97D3   209     218   219   219   219 214   219   218      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 163 185 185 168 218 218 217 218 218 228   216 217 226 215 226 219 227  
MP2=FULL 163 185 185 168 218 218 217 218 218 227     218 226 215 227 220 227  
MP3         216   266                        
MP3=FULL         216   215                        
MP4   203     235       235         242          
B2PLYP                           226          
Configuration interaction CID   171 171 151 202     199                      
CISD   173 173 153 202     200                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   189 189 173 223 223 222 222 222 230     223 228 220 227      
QCISD(T)         230               230 236          
Coupled Cluster CCD   184 184 166 222 222 221 221 221 230     222 228 219 227 223 229  
CCSD         222               222 227          
CCSD(T)         230               230 236 228 236 231 237  
CCSD(T)=FULL         229               230 235 228 236 231 236  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ 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 89 135 88 132 84 84     136
density functional B3LYP 183 211 184 211 183 184     220
PBEPBE                 216
Moller Plesset perturbation MP2 168 218 171 220 167 168     224
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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