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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for F2 (Fluorine diatomic)

Experimental Electron Affinity is 3.005 ± 0.071 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 PM3  
PM6  
composite G4 3.067
CBS-Q 3.081

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -7.890 0.597 0.597 2.557 1.807 1.807 3.052 2.447 2.447 1.679 2.718 2.168 2.383 2.576 3.064 2.769 2.751 2.383
density functional LSDA -7.781 0.418 0.418 2.459 1.905 1.905 3.920 2.904 2.904 1.837   2.190 3.054   3.903     3.054
SVWN   0.418     1.905   3.920                      
BLYP -7.919 -0.005 -0.005 2.020 1.650 1.650 3.767 2.559 2.559 1.600   1.884 2.841         2.841
B1B95 -7.501 0.316 0.316 2.220 1.811 1.690 3.363 2.487 2.487 1.605   1.977 2.716 3.001 3.499 3.317 3.303 2.716
B3LYP -7.536 0.444 0.444 2.433 1.964 1.965 3.832 2.825 2.825 1.900 3.483 2.231 3.010 3.331 3.831 3.702 3.691 3.010
B3LYPultrafine         1.969                          
B3PW91 -7.447 0.565 0.565 2.493 1.973 1.973 3.663 2.801 2.801 1.899   2.260 2.903         2.903
mPW1PW91 -7.440 0.608 0.575 2.497 1.979 1.979 3.653 2.789 2.763 1.873   2.277 2.873         2.873
M06-2X         1.747                          
PBEPBE -7.845 0.111 0.111 2.096 1.654 1.654 3.653 2.530 2.530 1.599   1.924 2.737 3.090     3.530 2.737
PBE1PBE         1.866                          
HSEh1PBE         1.889                          
TPSSh             3.561                      
Moller Plesset perturbation MP2 -9.070 -0.490 -0.490 1.633 1.316 1.316 3.062 1.949 1.949 1.352 2.575 1.515 2.208 2.630 3.183 2.985 3.008 2.208
MP2=FULL -9.073 -0.492 -0.492 1.630 1.313 1.313 3.057 1.949 1.949 1.346   1.514 2.202 2.628 3.179   2.998 2.202
MP3         1.385                          
MP3=FULL         1.383   3.006                      
MP4   -0.752     1.178       1.766       2.081          
B2PLYP         1.660                          
Configuration interaction CID   -0.422 -0.422 1.768 1.444     2.042                    
CISD     -0.485 1.702 1.414     2.027                    
Quadratic configuration interaction QCISD   -0.664 -0.664 1.549 1.330 1.330 3.156 1.943 1.943 1.403   1.487 2.243         2.243
QCISD(T)         1.173             1.304 2.099   3.176 2.993    
Coupled Cluster CCD   -0.577 -0.577 1.647 1.376 1.376 3.037 1.971 1.971 1.433   1.540 2.241   3.157 2.938    
CCSD         1.329                          
CCSD(T)         1.169             1.302 2.097 2.564 3.147 2.969 2.997 2.097
CCSD(T)=FULL         1.168                 2.563     2.988  

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 3.308 2.584 3.340 2.657 3.257 3.259
density functional B3LYP 3.422 2.944 3.502 3.079 3.294 3.287
Moller Plesset perturbation MP2 2.721 2.349 2.798 2.462 2.571 2.573
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.