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III.D.10.

Calculated singlet - triplet Gaps for CF- (carbon monofluoride anion)

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 -87
G2MP2 -92
G2 -91
G3 -101
G4 -93
CBS-Q -103

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-pV(T+d)Z
hartree fock HF -278 -223 -223 -225 0 -226 -189 -215 -215 -225 -203 -218 -206 -189 -184 -206
density functional LSDA -202 -157 -157 -158 -153 -153 -109 -142 -142 -150   -146 -133 -107 -102 -133
SVWN   -157     -333   -109                  
BLYP -197 -153 -153 -154 -153 -153 -109 -141 -141 -151   -146 -134     -134
B1B95 -209 -168 -168 -171 -167 -167 -129 -158 -158 -165   -161 -150 -128 -123 -150
B3LYP -204 -159 -159 -160 -159 -159 -118 -147 -147 -157 -137 -152 -140 -117   -140
B3LYPultrafine                             -112  
B3PW91 -218 -172 -172 -173 -171 -171 -130 -160 -160 -170   -164 -152     -152
mPW1PW91 -223 -176 -176 -177 -176 -176 -135 -164 -164 -174   -168 -157     -157
M06-2X         -153                      
PBEPBE -212 -166 -166 -168 -166 -166 -121 -154 -154 -164   -158 -147     -147
PBE1PBE         -175                      
TPSSh         -171   -131           -153      
Moller Plesset perturbation MP2 -242 -181 -181 -182 -176 -176 -131 -163 -163 -166 -151 -168 -146 -129   -146
MP2=FULL -241 -180 -180 -181 -176 -176 -131 -162 -162 -165   -168 -146     -146
MP3         -170   -170                  
MP3=FULL         -170   -126                  
MP4   -164     -161       -148              
B2PLYP         -163               -141      
Configuration interaction CID   -176 -176 -177 -177     -166                
CISD   -176 -176 -177 -177     -166                
Quadratic configuration interaction QCISD   -164 -164 -164 -161 -161 -121 -149 -149 -152   -153 -136     -136
QCISD(T)         -153             -145 -128     -128
Coupled Cluster CCD   -164 -164 -164 -159 -159 -120 -148 -148 -149   -151 -133     -133
CCSD(T)         -152             -145 -128     -128

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -207 -206 -210 -208 -209 -209
density functional B3LYP -146 -144 -147 -145 -146 -146
Moller Plesset perturbation MP2 -164 -158 -164 -157 -164 -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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