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III.D.10.

Calculated singlet - triplet Gaps for CF2 (Difluoromethylene)

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 PM6  
composite G1 247
G2MP2 248
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ
hartree fock HF 89 116 116 92 136 136 134 135 135 138 133 136 137 132 136 136 137
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      
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      
PBEPBE 207 208 208 197 217 217 217 217 217 219   218 217 216 216    
PBE1PBE         204                        
TPSSh         207   206           207        
Moller Plesset perturbation MP2 163 185 185 168 218 218 217 218 218 228 216 217 226 215   219 227
MP2=FULL   185     218 218 217 218 218     218 226 215   220 227
MP3         216   216                    
MP3=FULL         216   215                    
MP4   203     235               242        
B2PLYP                         226        
Configuration interaction CID         202                        
CISD   173     202                        
Quadratic configuration interaction QCISD   189 189 173 223 223 222 222 222     223 228        
QCISD(T)         230                        
Coupled Cluster CCD   184 184 166 222 222 221 221       222 228     223 229
CCSD         221                        
CCSD(T)         230               236     231 237
CCSD(T)=FULL                               231 236

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 89 135 88 132 84 84
density functional B3LYP 183 211 184 211 183 184
Moller Plesset perturbation MP2 168 218 171 220 167 168
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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