National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for ZnF (Zinc 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  

Electron Affinities in eV
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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     1.146     1.921 2.072
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.