National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

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 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) TZVP 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 -0.848 -0.845 -0.006 -0.456 -0.456 -0.919 -0.141 -0.556 -0.397 0.034 -0.118 -0.397
ROHF   -0.733     -0.925 -0.925 -0.078         -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
SVWN   -0.379         1.213       0.914          
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 -0.730   -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 -0.283 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     -0.616   -0.616                      
PBEPBE -6.242 -0.820 -0.820 -0.189 -0.688 -0.688 0.730 -0.115 -0.115 -0.692     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       -0.044       0.085   0.524  
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
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 -0.546 -0.069 0.504   -0.069
MP2=FULL   -1.093     -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         -0.956               -0.119      
B2PLYP         -0.762               -0.020      
Configuration interaction CID         -0.850     -0.417                
CISD         -0.871                      
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
Quadratic configuration interaction QCISD   -1.172     -0.908 -0.908 0.271 -0.450 -0.450 -0.773   -0.589 -0.107     -0.107
QCISD(T)         -0.938                      
Coupled Cluster CCD         -0.871     -0.421   -0.749   -0.556 -0.093      
CCSD(T)         -0.931       -0.476     -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) TZVP 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)
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.