return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

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 -0.369
G3B3 -0.356
G3MP2 -0.440
G4 -0.003
CBS-Q -0.266

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 -10.032 -4.404 -4.404 -3.225 -3.570 -3.142 -1.917 -2.956 -2.957 -3.108 -2.389 -3.316 -2.636 -2.339 -1.858 -1.813 -1.764
ROHF   -4.372 -4.372 -3.174 -3.161 -3.161 -2.020 -2.968 -2.968     -3.340 -2.679 -2.394 -2.014 -2.010 -2.010
density functional LSDA   -2.486 -2.486     -1.075 0.708   -0.684 -1.076   -1.291 -0.286   0.745 0.792  
SVWN                     0.108            
BLYP -8.465 -3.037 -3.037 -1.693 -1.632 -1.632 0.240 -1.260 -1.260 -1.622   -1.852 -0.837        
B1B95 -8.577 -3.134 -3.134 -1.872 -1.822 -1.822 -0.247 -1.527 -1.527 -1.811   -2.022 -1.169   -0.219 -0.186  
B3LYP -8.300 -2.872 -2.872 -1.577 3.531 -1.520 0.138 -1.191 -1.191 -1.511 -0.437 -1.728 -0.803   0.170 0.214 0.233
B3LYPultrafine         -1.520                        
B3PW91 -8.357 -2.857 -2.857 -1.625 -1.567 -1.567 -0.054 -1.265 -1.265 -1.553   -1.764 -0.906        
mPW1PW91 -8.397 -2.884 -2.901 -1.686 -1.612 -1.612 -0.126 -1.323 -1.338 -1.610   -1.804 -0.969   -0.112 -0.075  
M06-2X     -1.732                            
PBEPBE -8.477 -2.944     -1.603 -1.603 0.154 -1.262 -1.262 -1.584     -0.861        
PBE1PBE         -1.665                        
TPSSh         -1.585   -0.077           -0.930        
wB97X-D     -2.922   -1.631   -0.117   -1.357   -0.666 -0.117 -1.018     -0.082  
B97D3   -3.002     -1.698   -0.017   -1.372             0.057  
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 -10.032 -3.917 -3.917 -2.540 -2.350 -2.350 -0.872 -2.112 -2.112 -2.058 -1.412 -2.550 -1.470 -0.977 -0.721 -0.622 -0.688
MP2=FULL -10.032 -3.916 -3.916 -2.538 -2.345 -2.345 -0.869 -2.106 -2.106 -2.053     -1.465 -0.973   -0.619 -0.686
ROMP2 -10.032 -5.124 -5.124 -3.959 -5.182 -5.182 -4.074 -5.141 -5.141 -5.634   -5.328 -5.369   -4.124    
MP3         -2.344   -2.406                    
MP3=FULL         -2.340   -0.873                    
MP4   -3.883     -2.353       -2.106       -1.412        
B2PLYP                         -1.098        
Configuration interaction CID   -3.897 -3.897 -2.506 -2.405     -2.178                  
CISD   -3.896 -3.896 -2.509 -2.403     -2.171                  
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   -3.883 -3.883 -2.483 -2.355 -2.355 -0.776 -2.117 -2.117 -2.015   -2.555 -1.448   -0.568 -0.385  
QCISD(T)         -2.352             -2.554 -1.410        
Coupled Cluster CCD   -3.885 -3.885 -2.480 -2.358 -2.358 -0.882 -2.126 -2.125 -2.021   -2.558 -1.462   -0.722 -0.618  
CCSD         -2.355             -2.555 -1.450        
CCSD(T)         -2.352             -2.554 -1.410 -0.893 -0.514 -0.300 -0.230
CCSD(T)=FULL         -2.348             -2.551 -1.404 -0.887 -0.512 -0.296 -0.227
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 -2.720 -2.658 -2.671 -2.598 -2.756 -2.754
density functional B3LYP -1.030 -1.005 -0.935 -0.896 -0.996 -1.003
Moller Plesset perturbation MP2 -1.990 -1.835 -1.843 -1.695 -1.957 -1.949
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.