return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for CF (Fluoromethylidyne)

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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 0.394
G3 0.471
G4 0.468
CBS-Q 0.434

Electron Affinities in eV
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -5.875 -0.662 -0.662 -0.065 -3.190 -0.845 -0.006 -0.456 -0.456 -0.919   -0.141 -0.244 -0.556 -0.397 0.034 -0.118 -0.397
ROHF   -0.733     -0.925 -0.925 -0.078   -0.527         -0.624 -0.463     -0.463
density functional LSDA -5.872 -0.379 -0.379 0.275 -0.239 -0.239 1.213 0.398 0.398 -0.233       0.090 0.610 1.232   0.610
BLYP -6.363 -1.050 -1.050 -0.379 -0.860 -0.860 0.652 -0.245 -0.245 -0.864       -0.538 -0.019     -0.019
B1B95 -5.990 -0.748 -0.748 -0.136 -0.654 -0.716 0.508 -0.196 -0.196 -0.667       -0.408 0.039 0.603 0.523 0.039
B3LYP -5.931 -0.688 -0.688 -0.043 -0.597 -0.597 0.714 -0.037 -0.037 -0.615   0.452 0.378 -0.283 0.147 0.733   0.147
B3LYPultrafine                                 0.655  
B3PW91 -5.828 -0.510 -0.510 0.086 -0.479 -0.479 0.700 0.046 0.046 -0.500       -0.171 0.199     0.199
mPW1PW91 -5.793 -0.467 -0.494 0.095 -0.461 -0.461 0.697 0.045 0.022 -0.511       -0.156 0.192     0.192
M06-2X     -0.543   -0.616                          
PBEPBE -6.242 -0.820 -0.820 -0.189 -0.688 -0.688 0.730 -0.115 -0.115 -0.692     0.335 -0.366 0.092     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       0.064   0.588  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -6.723 -1.090 -1.090 -0.343 -0.847 -0.847 0.326 -0.402 -0.402 -0.754   0.063 0.154 -0.546 -0.069 0.504   -0.069
MP2=FULL -6.727 -1.093 -1.093 -0.346 -0.854 -0.854 0.320 -0.404 -0.404 -0.770       -0.549 -0.086      
MP3         -0.814                          
MP3=FULL         -0.821   0.289                      
MP4   -1.245     -0.956       -0.492           -0.119      
B2PLYP         -0.762                   -0.020      
Configuration interaction CID   -1.042 -1.042 -0.318 -0.850     -0.417           -0.543 -0.136      
CISD   -1.084 -1.084 -0.354 -0.871     -0.434           -0.563 -0.147      
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -1.172 -1.172 -0.429 -0.908 -0.908 0.271 -0.450 -0.450 -0.773       -0.589 -0.107     -0.107
QCISD(T)         -0.938                 -0.624 -0.113      
Coupled Cluster CCD   -1.098 -1.098 -0.362 -0.871 -0.871 0.246 -0.421 -0.421 -0.749       -0.556 -0.093      
CCSD(T)         -0.931       -0.476 -0.784       -0.617 -0.108     -0.108
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.577 -0.228 0.603 -0.171 0.523 0.525
density functional B3LYP         0.760 0.191 0.816 0.271 0.716 0.704
Moller Plesset perturbation MP2         0.464 -0.092 0.531 -0.001 0.414 0.418
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.