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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for AlF (Aluminum monofluoride)

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 PM6  
composite G4 -0.046
CBS-Q -0.269

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
hartree fock HF -10.351 -1.168 -1.260 -0.827 -1.040 -1.040 -0.561 -0.827 -0.827 -0.946 -0.862 -0.913 -0.820 -0.636 -0.395 -0.400 -0.385
density functional LSDA -9.557 1.557 -0.477 -0.052 -0.235 -0.235 0.340 0.028 0.028 -0.155   -0.167 -0.008   0.487    
SVWN   -0.373     -0.235   0.340       -0.003            
BLYP -10.135 -1.024 -1.111 -0.694 -0.862 -0.862 -0.223 -0.580 -0.580 -0.767   -0.799 -0.619        
B1B95 -9.883 0.810 -1.032 -0.598 -0.747 -0.795 -0.259 -0.561 -0.561 -0.724   -0.713 -0.539   -0.039 -0.046  
B3LYP -9.845 -0.820 -0.918 -0.492 -0.684 -0.682 -0.111 -0.428 -0.428 -0.599 -0.456 -0.605 -0.459 -0.253 0.048 0.040 0.062
B3LYPultrafine         -0.683                     0.039  
B3PW91 -9.724 -0.681 -0.787 -0.375 -0.565 -0.565 -0.055 -0.340 -0.340 -0.487   -0.474 -0.344        
mPW1PW91 -9.721 -0.652 -0.787 -0.372 -0.541 -0.541 -0.042 -0.319 -0.345 -0.489   -0.446 -0.325        
M06-2X     -0.822   -0.822                        
PBEPBE -9.963 -0.773 -0.868 -0.458 -0.627 -0.627 -0.054 -0.382 -0.382 -0.538   -0.552 -0.393        
PBE1PBE         -0.582                        
HSEh1PBE   -0.711     -0.590   -0.074           -0.374        
TPSSh         -0.560   -0.073     -0.475     -0.339        
wB97X-D     -0.908   -0.694       -0.501       -0.465     -0.088  
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
Moller Plesset perturbation MP2 -10.837 -1.357 -1.373 -0.982 -1.069 -1.069 -0.490 -0.846 -0.846 -0.833 -0.843 -0.908 -0.676 -0.439 -0.224 -0.193 -0.173
MP2=FULL   -1.356     -1.074 -1.074 -0.496 -0.851 -0.851 -0.845   -0.908 -0.684 -0.473      
MP3         -1.047                        
MP3=FULL         -1.052   -0.495                    
MP4         -1.087               -0.605        
B2PLYP         -0.884               -0.599        
Configuration interaction CID         -1.052     -0.829                  
CISD         -1.055                        
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
Quadratic configuration interaction QCISD   -1.382     -1.071 -1.071 -0.495 -0.842 -0.842 -0.764   -0.851 -0.595        
QCISD(T)         -1.072                        
Coupled Cluster CCD         -1.069     -0.841       -0.858          
CCSD         -1.065                        
CCSD(T)                         -0.575        
CCSD(T)=FULL         -1.073                        
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

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 -0.589 -0.858 -0.557 -0.768 -0.824 -0.974
density functional B3LYP -0.245 -0.477 -0.204 -0.400 -0.463 -0.631
Moller Plesset perturbation MP2 -0.743 -0.832 -0.673 -0.728 -0.995 -1.121
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.