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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 N2 (Nitrogen diatomic)

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 -2.039
G3 -2.007
G4 -1.982
CBS-Q -1.967

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 -6.796 -3.492 -3.492 -2.602 -3.218 -3.218 -2.507 -3.187 -3.187 -3.328 -2.841 -3.396 -3.080 -2.905 -2.519 -2.637 -2.647 -3.080
density functional LSDA -5.860 -2.763 -2.763 -1.824 -2.168 -2.168 -1.016 -2.006 -2.006 -2.225   -2.372 -1.824   -0.997     -1.824
SVWN   -2.763         -1.016       -1.499              
BLYP -6.313 -3.372 -3.372 -2.436 -2.788 -2.788 -1.542 -2.625 -2.625 -2.835   -2.992 -2.421         -2.421
B1B95 -6.224 -3.273 -3.273 -2.436 -2.772 -2.847 -1.880 -2.758 -2.758 -2.909   -3.033 -2.529 -2.308 -1.794 -1.850 -1.787 -2.529
B3LYP -6.036 -3.087 -3.087 -2.170 -2.576 -2.576 -1.499 -2.449 -2.449 -2.640 -1.956 -2.773 -2.277 -2.036 -1.489 -1.552 -1.495 -2.277
B3LYPultrafine         -2.576                     -1.552    
B3PW91 -6.015 -2.952 -2.952 -2.120 -2.526 -2.526 -1.572 -2.420 -2.420 -2.597   -2.713 -2.279         -2.279
mPW1PW91 -6.020 -2.927 -2.951 -2.128 -2.526 -2.526 -1.586 -2.431 -2.452 -2.622   -2.711 -2.292         -2.292
M06-2X     -2.744   -2.744                          
PBEPBE -6.281 -3.183 -3.183 -2.331 -2.687 -2.687 -1.534 -2.548 -2.548 -2.736   -2.877 -2.360 -2.108       -2.360
PBE1PBE         -2.601                          
HSEh1PBE   -3.022     -2.601               -2.349          
TPSSh         -2.583   -1.621     -2.670     -2.335          
wB97X-D     -3.026   -2.598       -2.516       -2.400     -1.785    
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 -8.364 -4.244 -4.244 -3.352 -3.384 -3.384 -2.410 -3.309 -3.309 -3.229 -2.866 -3.560 -2.906 -2.596 -2.236 -2.189 -2.153 -2.906
MP2=FULL -8.367 -4.247 -4.247 -3.355 -3.388 -3.388 -2.414 -3.310 -3.310 -3.241   -3.564 -2.929 -2.602 -2.240   -2.155 -2.929
MP3         -3.154                          
MP3=FULL         -3.158   -2.253                      
MP4   -4.066     -3.287       -3.219       -2.795          
B2PLYP         -2.908               -2.557          
Configuration interaction CID   -3.914 -3.914 -2.947 -3.215     -3.159                    
CISD     -3.911 -2.940 -3.211     -3.157                    
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   -3.974 -3.974 -2.989 -3.208 -3.208 -2.224 -3.141 -3.141 -3.057   -3.389 -2.750         -2.750
Coupled Cluster CCD   -3.975 -3.975 -2.999 -3.214 -3.214 -2.297 -3.147 -3.147 -3.064   -3.393 -2.765   -2.141 -2.117    
CCSD(T)=FULL         -3.237                 -2.432     -1.978  
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 -2.017 -2.671 -2.029 -2.833 -2.221 -2.214
density functional B3LYP -1.463 -1.947 -1.455 -2.024 -1.684 -1.686
Moller Plesset perturbation MP2 -2.788 -2.899 -2.744 -2.900 -2.956 -2.955
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.