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Calculated Electron Affininty for F2 (Fluorine diatomic)

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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
composite G2 3.047
G3 3.043
G3B3 3.036
G3MP2 2.947
G4 3.067
CBS-Q 3.080

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
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 3.042 2.757
density functional LSDA -7.781 0.418 0.418 2.459 1.905 1.905 3.920 2.904 2.904 1.837   3.595 2.190 3.054   3.903 3.780   3.054    
BLYP -7.919 -0.005 -0.005 2.020 1.650 1.650 3.767 2.559 2.559 1.600   3.359 1.884 2.841   3.779 3.688   2.841 3.771 3.685
B1B95 -7.501 0.316 0.316 2.220 1.811 1.690 3.363 2.487 2.487 1.605   3.173 1.977 2.716 3.001 3.499 3.317 3.303 2.716 3.487 3.308
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 3.821 3.695
B3LYPultrafine   0.439     1.969 1.969 3.836 2.829       3.481 2.236 3.009   3.835 3.701     3.824 3.695
B3PW91 -7.447 0.565 0.565 2.493 1.973 1.973 3.663 2.801 2.801 1.899   3.339 2.260 2.903   3.665 3.501   2.903 3.654 3.492
mPW1PW91 -7.440 0.608 0.575 2.497 1.979 1.979 3.653 2.789 2.763 1.873   3.279 2.277 2.873   3.634 3.446   2.873 3.621 3.437
M06-2X -7.753 0.512 0.512 2.406 1.747 1.747 3.313 2.585 2.585 1.642   3.109 2.033 2.739   3.286 3.260     3.274 3.246
PBEPBE -7.845 0.111 0.111 2.096 1.654 1.654 3.653 2.530 2.530 1.599   3.246 1.924 2.737 3.090 3.673 3.535 3.530 2.737 3.664 3.531
PBEPBEultrafine   0.105     1.659 1.659 3.657 2.534       3.244 1.930 2.737   3.677 3.535     3.666 3.531
PBE1PBE -7.570 0.483 0.483 2.424 1.866 1.866 3.567 2.678 2.678 1.790   3.221 2.174 2.771   3.576 3.389     3.563 3.381
HSEh1PBE -7.553 0.489 0.489 2.430 1.889 1.889 3.602 2.707 2.707 1.812   3.267 2.186 2.810   3.604 3.424     3.591 3.416
TPSSh -7.662 0.378 0.378 2.274 1.817 1.817 3.561 2.645 2.646 1.754   3.216 2.087 2.781 3.067 3.574 3.417 3.410   3.564 3.410
wB97X-D -7.486 0.593 0.593 2.497 1.962 1.962 3.614 2.761 2.761 1.869   3.255 2.234 2.823 3.087 3.607 3.401 3.363   3.595 3.389
B97D3 -7.271 0.515 0.515 2.383 1.940 1.940 3.774 2.767 2.767 1.880 3.673 3.386 2.201 2.929 3.242 3.792 3.645 3.633   3.783 3.640
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
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 3.172 2.978
MP2=FULL -9.073 -0.492 -0.492 1.630 1.313 1.313 3.057 1.949 1.949 1.346   2.574 1.514 2.202 2.628 3.179 2.951 2.998 2.202 3.167 2.935
MP3         1.385   0.973         2.522 1.545 2.228           3.116 2.902
MP3=FULL   -0.497 -0.497 1.692 1.383 1.383 3.006 1.966 1.966 1.425   2.521 1.545 2.222   3.131 2.879     3.112 2.855
MP4   -0.752     1.178       1.766     2.449 1.319 2.081   3.176 2.976     3.169 2.971
MP4=FULL   -0.753     1.176       1.768       1.319 2.076   3.174 2.941     3.166 2.925
B2PLYP   0.053 0.053 2.084 1.660 1.660 3.510 2.439 2.439 1.633   3.097 1.914 2.644   3.554 3.394     3.544 3.388
B2PLYP=FULL   0.053 0.053 2.084 1.659 1.659 3.508 2.440 2.440 1.631   3.096 1.914 2.642   3.553 3.383     3.542 3.374
B2PLYP=FULLultrafine   0.051 0.051 2.088 1.663 1.663 3.512 2.442 2.442 1.634   3.096 1.918 2.641   3.557 3.383     3.545 3.373
Configuration interaction CID   -0.422 -0.422 1.768 1.444     2.042                       3.087 2.847
CISD   -0.485 -0.485 1.702 1.414     2.027                       3.117 2.873
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.664 -0.664 1.549 1.330 1.330 3.156 1.943 1.943 1.403   2.580 1.487 2.243   3.288 3.058   2.243 3.275 3.048
QCISD(T)         1.173     1.770       2.453 1.304 2.099   3.176 2.993     3.172 2.987
QCISD(T)=FULL         1.172   3.023           1.305 2.094 2.569 3.174 2.957 3.009   3.168 2.940
QCISD(TQ)         1.146   2.962           1.279 2.089 2.553 3.111 2.950 2.979      
QCISD(TQ)=FULL         1.145   2.958           1.279 2.085 2.553 3.109 2.914 2.970      
Coupled Cluster CCD   -0.577 -0.577 1.647 1.376 1.376 3.037 1.971 1.971 1.433   2.542 1.540 2.241   3.157 2.938     3.141 2.925
CCSD         1.329         1.403   2.563 1.491 2.241 2.663 3.222 3.009 3.030   3.207 2.998
CCSD=FULL         1.328         1.399   2.564 1.492 2.237 2.664 3.220 2.973 3.022   3.204 2.951
CCSD(T)         1.169 1.169 2.999 1.769 1.769 1.259   2.444 1.302 2.097 2.564 3.147 2.969 2.997 2.097 3.142 2.963
CCSD(T)=FULL         1.168             2.443 1.303 2.092 2.563 3.145 2.933 2.988   3.139 2.916
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3.308 2.584 3.340 2.657 3.257 3.259     2.590
density functional B3LYP 3.422 2.944 3.502 3.079 3.294 3.287     3.366
PBEPBE                 3.126
wB97X-D 3.296 2.770 3.383 2.910 3.231 3.225      
Moller Plesset perturbation MP2 2.721 2.349 2.798 2.462 2.571 2.573     2.548
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.