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Calculated Electron Affininty for ZnF (Zinc monofluoride)

Experimental Electron Affinity is 1.974 ± 0.008 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.
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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     0.311         0.484      
density functional SVWN               2.230      
BLYP     1.200                
B3LYP             1.324 1.726      
B3LYPultrafine                     2.057
M06-2X   1.381                  
PBE1PBE     1.175                
TPSSh     1.099 1.835     1.067     1.597  
wB97X-D   0.925 1.361 2.122   1.146   1.739 -6.143 1.921 2.072
B97D3 1.115   1.481     1.001         2.124
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     0.815   0.447     1.040      
MP3=FULL     0.918 1.688              
B2PLYP                   1.670  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.