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

Calculated Electron Affininty for FO (Oxygen monofluoride)

Experimental Electron Affinity is 2.272 ± 0.006 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 2.317
CBS-Q 2.304

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 -6.565 -1.407 -1.407 -0.775 0.110 0.110 0.905   0.355 -0.038 0.672 0.180 0.385 0.532 0.851 0.718 0.693 0.385
density functional SVWN   0.315         2.887                      
BLYP -6.711 -0.476 -0.476 1.070 0.671 0.671 2.312 1.212 1.212 0.603   0.651 1.477         1.477
B1B95 -6.156 -0.045 -0.045 1.291 0.876 0.764 1.986 1.174 1.174 0.676   0.777 1.452   2.076     1.452
B3LYP -6.184 0.036 0.036 1.485 0.993 0.994 2.384 1.465 1.465 0.908 2.069 0.991 1.667 1.940 2.352 2.315 2.303 1.667
B3LYPultrafine         0.992                     2.315    
B3PW91 -6.169 0.128 0.128 1.496 0.970 0.970 2.212 1.408 1.408 0.877   0.982 1.560         1.560
mPW1PW91 -6.152 0.167 0.136 1.479 0.956 0.956 2.175 1.371 1.346 0.830   0.974 1.512         1.512
M06-2X         1.126                          
PBEPBE -6.687 -0.336 -0.336 1.137 0.684 0.684 2.213 1.185 1.185 0.612     1.411         1.411
PBE1PBE         0.859                          
HSEh1PBE         0.869                          
TPSSh             2.106                      
Moller Plesset perturbation MP2 -6.163 -0.013 -0.013 1.430 1.496 1.496 2.683 1.731 1.731 1.681 1.850 1.352 2.232 2.645 2.793 2.395 3.015 1.666
MP2=FULL -6.163 -0.011 -0.011 1.432 1.501 1.501 2.688 1.740 1.740 1.688   1.356 2.246 2.662 2.797   3.033  
MP3         0.934                          
MP3=FULL         0.934   2.017                      
MP4         1.310               1.607          
B2PLYP         0.922               1.570          
Configuration interaction CID         1.329     0.965                    
CISD         0.765                          
Quadratic configuration interaction QCISD   -0.500     0.780 0.780 1.997 0.996       0.693 1.408         1.408
QCISD(T)         0.807                          
Coupled Cluster CCD         1.378                          
CCSD         0.833                          
CCSD(T)         0.841             0.739 1.490   2.208 2.229   1.490

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 -0.386 0.571 -0.377 0.608 -0.530 -0.530
density functional B3LYP 2.021 1.602 2.080 1.703 1.978 1.970
Moller Plesset perturbation MP2 2.025 2.081 2.125 2.195 2.137 1.941
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.