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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 HF (Hydrogen fluoride)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 -1.911
G3 -1.822
G3B3 -1.885
G4 -1.828
CBS-Q -1.922

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 -10.183 -4.225 -4.225 -3.197 -3.674 -3.854 -2.649 -3.085 -3.346 -3.933 -2.828 -3.566 -3.142 -2.818       -3.142
density functional LSDA -9.419 -3.447 -3.447 -2.498 -2.908 -3.053 -1.777 -1.969 -2.195 -3.139   -2.678 -1.979   -0.085     -1.979
SVWN   -3.447     -2.908   -1.777       -1.606              
BLYP -9.158 -3.606 -3.606 -2.730 -3.101 -3.255 -1.958 -2.304 -2.540 -3.343   -2.902 -2.342         -2.342
B1B95 -9.341 -3.788 -3.788 -2.905 -3.284 -3.479 -2.318 -2.882 -2.828 -3.566   -3.149 -2.592 -2.254       -2.592
B3LYP -9.138 -3.548 -3.548 -2.662 -3.061 -3.218 -2.008 -2.292 -2.536 -3.303 -1.991 -2.874 -2.339 -2.006   -0.441   -2.339
B3LYPultrafine         -3.061                     -0.441    
B3PW91 -9.204 -3.607 -3.607 -2.722 -3.131 -3.288 -2.146 -2.383 -2.627 -3.373   -2.958 -2.428         -2.428
mPW1PW91 -9.272 -3.642 -3.663 -2.766 -3.163 -3.323 -2.185 -2.414 -2.674 -3.425   -2.983 -2.463         -2.463
M06-2X     -3.388   -3.388                          
PBEPBE -9.284 -3.662 -3.662 -2.777 -3.167 -3.322 -2.052 -2.365 -2.604 -3.407   -2.960 -2.396 -2.021       -2.396
PBE1PBE         -3.232                          
HSEh1PBE   -3.702     -3.213   -2.203           -2.496          
TPSSh         -3.014   -2.004     -3.250     -2.360          
wB97X-D     -3.742   -3.257       -2.778       -2.590     -0.637    
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   -4.431 -4.431 -3.215 -3.589 -3.792 -2.288 -2.953 -3.235 -3.826 -2.513 -3.577 -2.834 -2.370 -0.777   -0.610 -2.834
MP2=FULL   -4.432 -4.432 -3.216 -3.591 -3.795 -2.290 -2.955 -3.238 -3.830   -3.579 -2.848 -2.377 -0.777     -2.848
MP3         -3.636                          
MP3=FULL         -3.638   -2.538                      
MP4   -4.481     -3.638       -3.249       -2.845          
B2PLYP         -3.341               -2.596          
Configuration interaction CID   -4.464 -4.464 -3.263 -3.642     -3.028                    
CISD     -4.469 -3.260 -3.640     -3.018                    
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   -4.481 -4.477 -3.251 -3.629 -3.820 -2.398 -2.984 -3.246 -3.845   -3.588 -2.867         -2.867
QCISD(T)         -3.640             -3.603 -2.847   -0.758 -0.637   -2.847
Coupled Cluster CCD   -4.475 -4.475 -3.260 -3.634 -3.831 -2.487 -3.003 -3.268 -3.854   -3.606 -2.889         -2.889
CCSD(T)         -3.639             -3.602 -2.848 -2.381 -0.760 -0.639 -0.587 -2.848
CCSD(T)=FULL                           -2.388     -0.589  
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 -2.556 -3.007 -2.391 -2.799 -2.726 -2.724
density functional B3LYP -2.275 -2.647 -1.769 -2.096 -2.392 -2.394
Moller Plesset perturbation MP2 -2.482 -2.851 -2.181 -2.464 -2.667 -2.664
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.