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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for AlN (Aluminum nitride)

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 2.061
G3 2.023
G4 1.987
CBS-Q 2.064

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 -7.900 0.119 0.047 0.193 0.093 0.093 0.343 0.166 0.166 0.121 0.171 0.095 0.170 0.282 0.333 0.327 0.333
ROHF         -0.182                        
density functional LSDA -4.333 3.977 2.370 2.497 2.463 2.463 2.713 2.567 2.567 2.490   2.412 2.564   2.679    
SVWN   2.384         2.713       2.581            
BLYP -5.337 1.480 1.467 1.584 1.553 1.553 1.840 1.677 1.677 1.581   1.499 1.649        
B1B95 -5.407 2.782 1.352 1.447 1.499 1.452 1.689 1.524 1.524 1.478   1.397 1.566   1.687    
B3LYP -5.393 1.432 1.443 1.544 1.535 1.535 1.805 1.636 1.636 1.568 1.648 1.481 1.631 1.750 1.762 1.801 1.810
B3LYPultrafine                               1.801  
B3PW91 -5.310 1.495 1.508 1.588 1.583 1.583 1.800 1.657 1.657 1.604   1.530 1.659        
mPW1PW91 -5.416 1.419 1.439 1.514 1.515 1.515 1.736 1.589 1.589 1.537   1.462 1.589        
M06-2X     1.406   1.406                        
PBEPBE -5.150 1.677 1.666 1.767 1.736 1.736 1.980 1.830 1.830 1.751   1.681 1.810        
PBE1PBE         1.509                        
HSEh1PBE   2.794     1.557   1.787           1.633        
TPSSh         1.568   1.775     1.575     1.626        
wB97X-D     1.414   1.503   1.759   1.575   1.610 1.759 1.594     1.747  
B97D3   1.515     1.592       1.697             1.825  
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 -6.583 0.565 0.805 0.752 1.105 1.075 1.360 1.172 1.141 1.326   1.015 1.380   1.374    
MP2=FULL -6.601 0.562 0.801 0.748 1.074 1.074 1.357 1.138 1.138 1.345   1.016 1.395        
MP3         0.850                        
MP3=FULL         0.844   1.124                    
MP4   0.623     0.309       0.348       0.748        
B2PLYP         1.473               1.647        
Configuration interaction CID   0.321 0.539 0.461 0.698     0.763                  
CISD   0.567 0.712 0.699 0.834     0.904                  
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   0.983 1.107 1.128 1.231 1.231 1.519 1.314 1.314 1.470   1.256 1.534        
QCISD(T)         0.654             0.892 1.096        
Coupled Cluster CCD   0.377 0.622 0.529 0.801 0.801 1.096 0.872 0.872 1.070   0.792 1.126        
CCSD(T)                       0.488 2.019   1.700 1.865  
CCSD(T)=FULL         0.643                        
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 0.255 0.145 0.295 0.212 0.136 0.017
density functional B3LYP 1.578 1.516 1.587 1.549 1.569 1.503
Moller Plesset perturbation MP2 0.825 1.127 0.892 1.196 0.748 0.787
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.