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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 -0.369
G3B3 -0.356
G3MP2 -0.440
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 -3.224 -3.142 -3.142 -1.917 -2.956 -2.957 -3.108 -2.389 -3.315 -2.636 -2.339 -1.858 -1.813 -1.764
ROHF   -4.372 -4.372   -3.161 -3.161 -2.020 -2.968       -3.340 -2.679        
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    
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    
B3LYP -8.300 -2.872 -2.872 -1.577 -1.520 -1.520 0.138 -1.191 -1.191 -1.511 -0.437 -1.728 -0.803 -0.428 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    
PBEPBE -8.477 -2.944 -2.944 -1.661 -1.603 -1.603 0.154 -1.262 -1.262 -1.584   -1.807 -0.861   0.201 0.254  
Moller Plesset perturbation MP2FC -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   -0.721 -0.622  
MP2FU   -3.916     -2.345 -2.345 -0.869 -2.106 -2.106     -2.546 -1.465   -0.718    
MP3         -2.344                        
MP4   -3.883     -2.353               -1.412     -0.428  
Configuration interaction CID         -2.405     -2.178                  
CISD   -3.896     -2.402                        
Quadratic configuration interaction QCISD   -3.883   -2.483 -2.355 -2.355 -0.775 -2.117       -2.555 -1.448        
QCISD(T)         -2.352             -2.554 -1.409        
Coupled Cluster CCD   -3.884 -3.884 -2.480 -2.358 -2.358 -0.882 -2.125       -2.557 -1.461        
CCSD         -2.355             -2.555 -1.450        
CCSD(T)         -2.352             -2.554 -1.410   -0.514 -0.300  
CCSD(T)=FULL         -2.348             -2.551 -1.404   -0.512 -0.296  
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 MP2FC -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.