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

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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
composite G1 -87
G2MP2 -92
G4 -93

Methods with standard basis sets
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     0           -203       -206 -182
density functional LSDA                         -133  
BLYP     -153                   -134  
B1B95                         -150  
B3LYP                 -137       -140  
B3LYPultrafine                       -112    
B3PW91                         -152  
mPW1PW91                         -157  
M06-2X   -160 -153                      
PBEPBE                         -147  
PBE1PBE     -175                      
TPSSh     -171 -131     -169       -153      
wB97X-D   -161 -161 -119   -149     -138 -119 -141 -113    
B97D3 -160   -160 -108   -146   -108 -136   -139 -102    
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     -176   -163       -151       -146  
MP2=FULL                         -146  
MP3       -170                    
MP3=FULL     -170 -126                    
B2PLYP     -163               -141      
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         -136  
QCISD(T)                         -128  
Coupled Cluster CCD                         -133  
CCSD(T)                         -128  
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z 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                 -202
density functional B3LYP                 -135
PBEPBE                 -142
Moller Plesset perturbation MP2                 -142
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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