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Calculated Electron Affininty for CF (Fluoromethylidyne)

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Experimental Electron Affinity is 3.3 ± 0.3 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.468

Electron Affinities in eV
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     -3.190           -0.141       -0.397 -0.122
ROHF                         -0.463  
density functional LSDA                         0.610  
BLYP     -0.860                   -0.019  
B1B95                         0.039  
B3LYP                 0.452       0.147  
B3LYPultrafine                       0.655    
B3PW91                         0.199  
mPW1PW91                         0.192  
M06-2X   -0.543 -0.616         0.478            
PBEPBE                         0.092  
PBE1PBE     -0.539                      
HSEh1PBE -2.431   -0.591 0.601             0.081      
TPSSh     -0.544 0.651     -0.561       0.144      
wB97X-D   -0.555 -0.551 0.611   -0.044     0.374 0.611 0.085 0.524    
B97D3 -0.731   -0.652 0.629   -0.110   0.551 0.372   0.064 0.588   0.731
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     -0.847   -0.402       0.063       -0.069  
MP3=FULL     -0.821 0.289                    
B2PLYP     -0.762               -0.020      
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                         -0.107  
Coupled Cluster CCSD(T)                         -0.108  
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

Electron Affinities in eV
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                 -0.244
density functional B3LYP                 0.378
PBEPBE                 0.335
Moller Plesset perturbation MP2                 0.154
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.