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

Calculated Electron Affininty for N (Nitrogen atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -0.275
G2MP2 -0.431
G2 -0.319
G3 2.184
G3B3 2.186
G3MP2 -0.440
G4 -0.003
CBS-Q 2.325

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 -5.556 -0.452 -0.452 0.655 0.191 0.659 1.828 0.830 0.829 0.640 -2.389 0.479 1.086 1.367 1.868 1.884 1.933
ROHF   -0.460 -0.460 -3.174 0.649 0.649 1.727 0.823 -2.968     0.475 1.069 -2.394 -2.014 -2.010 -2.010
density functional LSDA -8.098 -2.486 -2.486 -1.130 -1.075 -1.075 0.708 -0.684 -0.684 -1.076   -1.291 -0.286   0.745 0.792  
BLYP -5.172 -0.136 -0.136 1.117 1.163 1.163 2.960 1.473 1.473 -0.660   1.004 0.107        
B1B95 -4.914 0.078 0.078 1.266 1.280 1.280 2.776 1.533 1.533 1.260   1.081 1.851   2.807 -0.186  
B3LYP -4.897 0.119 0.119 1.329 7.229 1.351 2.917 1.628 1.628 1.328 -0.437 1.145 1.967 -0.428 2.948 2.948 2.962
B3LYPultrafine         1.351                     0.214  
B3PW91 -4.708 0.362 0.362 1.520 1.534 1.534 2.969 1.793 1.793 1.516   1.339 2.105        
mPW1PW91 -4.707 0.351 0.351 1.495 1.509 1.509 2.916 1.756 1.756 1.492   1.317 2.062   2.941 -0.075  
PBEPBE -4.885 0.215 -2.944 -1.661 1.461 1.461 1.271 -0.137 -0.137 -0.499   -1.807 0.210   0.201 0.254  
PBE1PBE         -1.665                        
TPSSh         -1.585   -0.077           -0.930        
Moller Plesset perturbation MP2 -5.877 -0.388 -0.388 0.915 1.145 1.145 2.549 1.340 1.340 1.319 -1.412 0.947 1.841 -0.977 2.683 2.642 -0.688
MP2=FULL -10.032 -0.389 -3.916 -2.538 1.148 1.148 2.551 1.344 1.344 -2.053   -2.546 1.849 -0.973 -0.718 -0.619 -0.686
ROMP2 -10.032 -4.372 -4.372 -3.174 -3.161 -3.161 -2.020 -2.968 -2.968 -3.159   -3.340 -2.679   -2.014    
MP3         1.042   -2.406                    
MP3=FULL         -2.340   -0.873                    
MP4   -0.569     0.965       -2.106       -1.412     -0.428  
Configuration interaction CID   -3.897 -3.897 -2.506 0.772     0.979                  
CISD   -0.762 -3.896 -2.509 0.771     -2.171                  
Quadratic configuration interaction QCISD   -0.815 -3.883 0.547 0.710 0.710 2.239 0.933 -2.117 -2.015   0.506 1.460   -0.568 -0.385  
QCISD(T)         0.541             0.335 1.340        
Coupled Cluster CCD   -0.816 -0.816 0.546 0.711 0.711 2.135 0.930 -2.125 -2.021   0.508 1.458   -0.722 -0.618  
CCSD         0.709             0.505 1.458        
CCSD(T)         0.539             0.333 1.337 -0.893 2.323 2.406 -0.230
CCSD(T)=FULL         0.546             0.339 1.354 -0.887 2.327 2.419 -0.227

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 1.098 1.076 1.190 1.177 1.088 1.092
density functional B3LYP 1.777 1.762 1.881 1.881 1.867 1.859
Moller Plesset perturbation MP2 1.400 1.597 1.569 1.751 1.462 1.470
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.