National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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 PM3  
composite G2 2.327
G3 2.273
G3B3 2.278
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) 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-pVTZ
hartree fock HF -6.565 -1.407 -1.407 -0.775 0.110 0.110 0.905 -0.556 0.355 -0.038   0.672 0.180 0.385 0.532 0.851 0.718 0.693 0.385 0.709
density functional 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 0.787     0.777 1.452   2.076 2.023   1.452  
B3LYP -6.184 0.036 0.036 1.485 0.994 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     0.423   1.126           2.159                  
PBEPBE -6.687 -0.336 -0.336 1.137 0.684 0.684 2.213 1.185 1.185 0.612     0.689 1.411         1.411  
PBE1PBE         0.859                              
HSEh1PBE   0.057     0.869   2.120             1.446            
TPSSh         0.819   2.106     0.733       1.432            
wB97X-D     0.229   1.032   2.251   1.437     1.924 2.168 1.561     2.117      
B97D3   -0.125     0.807   2.221   1.275   2.118 1.859   1.458     2.153     2.161
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-pVTZ
Moller Plesset perturbation MP2 -6.163 -0.013 -0.013 1.430 1.025 1.496 2.683 1.213 1.731 1.079   1.850 1.352 1.666 2.645 2.793 2.395 3.015 1.666  
MP2=FULL -6.163 -0.011 -0.011 1.432 1.026 1.501 2.688 1.740 1.740 1.078     1.356 1.659 2.662 2.797   3.033    
MP3         0.934                              
MP3=FULL         0.934   2.017                          
MP4   -0.079     1.310       1.158         1.607            
B2PLYP         0.922                 1.570            
B2PLYP=FULLultrafine         0.922               0.890 1.568     2.254      
Configuration interaction CID   -0.085 -0.085 1.429 1.329     0.965                        
CISD   -0.277 -0.277 1.239 0.765     0.941                        
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-pVTZ
Quadratic configuration interaction QCISD   -0.500 -0.500 1.046 0.780 0.780 1.997 0.996 0.996 0.874     0.693 1.408         1.408  
QCISD(T)         0.807               0.703 1.464   2.189 2.214      
Coupled Cluster CCD   -0.053 -0.053 1.518 0.944 0.944 2.454   1.102 1.002     0.832 1.508   2.113 2.118      
CCSD         0.833                              
CCSD(T)         0.841               0.739 1.490 1.894 2.208 2.229 2.271 1.490  
CCSD(T)=FULL         0.841                   1.897     2.268    
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-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 -0.386 0.571 -0.377 0.608 -0.530 -0.530     0.558
density functional B3LYP 2.021 1.602 2.080 1.703 1.978 1.970     1.974
PBEPBE                 1.745
Moller Plesset perturbation MP2 2.025 2.081 2.125 2.195 2.137 1.941     1.966
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.