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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 AM1  
PM3  
PM6  
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) 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 0.281 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       2.574              
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 0.993 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     26.855   1.126                          
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       1.437       1.561     2.117    
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 -6.905 -0.013 -0.036 1.430 1.438 1.496 2.324 1.213 1.278 1.079 1.850 0.955 1.666 2.151 2.401 2.395 2.525 1.666
MP2=FULL -6.163 -0.035 -0.011 1.432 1.026 1.085 2.688 1.282 1.282 1.602   0.958 2.162 2.156 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          
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) 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   -0.500 -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 1.306 0.944 2.454   1.102 1.002   0.832 1.973   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) 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 -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 2.108 1.717 2.194 1.820 2.137 2.078
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.