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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 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   3.499     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         2.737
HSEh1PBE         1.889                          
Moller Plesset perturbation MP2FC -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
MP2FU   -0.492     1.313 1.313 3.057 1.949 1.949     1.514 2.202 2.628 3.179     2.202
MP3         1.385                          
MP4         1.178               2.080          
B2PLYP         1.660   3.510                      
Configuration interaction CID         1.444     2.042                    
CISD         1.414                          
Quadratic configuration interaction QCISD   -0.664     1.330 1.330 3.156 1.943 1.943     1.487 2.243         2.243
QCISD(T)         1.173                          
Coupled Cluster CCD         1.376     1.971       1.540            
CCSD         1.329                          
CCSD(T)         1.169             1.302 2.097   3.147 2.969   2.097
CCSD(T)=FULL         1.168                          
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 MP2FC 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.