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Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 AM1  
PM3  
PM6  
composite G2 3.047
G3 3.043
G3B3 3.036
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       3.595              
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 1.965 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                     3.701    
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   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   0.489     1.889   3.602           2.810          
TPSSh         1.817   3.561     1.752     2.781          
wB97X-D     0.592   1.962       2.761       2.823     3.402    
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
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       2.080          
B2PLYP         1.660               2.644          
Configuration interaction CID   -0.422 -0.422 1.768 1.444     2.042                    
CISD   -0.485 -0.485 1.702 1.414     2.027                    
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
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  
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

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.