National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NH2 (Amino radical)

Experimental Electron Affinity is 0.771 ± 0.005 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
composite G2 0.813
G3 0.738
G4 0.799
CBS-Q 0.771

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 -6.912 -2.911 -2.911 -2.054 -2.181 -2.164 -1.100 -2.010 -1.988 -2.186 -1.447 -2.303 -1.735 -1.467 -1.051 -1.064 -1.063 -1.735
density functional LSDA -5.288 -1.040 -1.040 -0.037 -0.056 -0.020 1.541 0.308 0.343 -0.023   -0.132 0.683   1.635     0.683
SVWN                     1.042              
BLYP -5.758 -1.869 -1.869 -0.914 -0.968 -0.939 0.689 -0.602 -0.573 -0.954   -1.032 -0.248         -0.248
B1B95 -5.655 -1.775 -1.775 -0.872 -0.896 -0.884 0.458 -0.840 -0.616 -0.881   -0.995 -0.295   0.557     -0.295
B3LYP -5.593 -1.698 -1.698 -0.768 -0.829 -0.802 0.659 -0.515 -0.486 -0.816 0.177 -0.911 -0.175 0.155 0.745 0.757 0.771 -0.175
B3LYPultrafine         -0.829                     0.757    
B3PW91 -5.646 -1.658 -1.658 -0.751 -0.812 -0.782 0.558 -0.530 -0.500 -0.794   -0.904 -0.203         -0.203
mPW1PW91 -5.704 -1.695 -1.712 -0.812 -0.862 -0.833 0.488 -0.587 -0.573 -0.860   -0.949 -0.266         -0.266
M06-2X     -0.704   -0.704                          
PBEPBE -5.797 -1.738 -1.738 -0.800 -0.854 -0.822 0.715 -0.524 -0.491 -0.832   -0.919 -0.174         -0.174
PBE1PBE         -0.904                          
TPSSh         -0.921   0.452     -0.923     -0.332          
wB97X-D     -1.668   -0.790       -0.495       -0.202     0.662    
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 -6.849 -2.331 -2.331 -1.260 -1.164 -1.074 0.432 -0.917 -0.764 -0.852 -0.069 -1.171 -0.182   0.768 0.909   -0.182
MP2=FULL -6.848 -2.330     -1.162 -1.072 0.435 -0.913 -0.760     -1.169            
MP3         -1.317                          
MP3=FULL         -1.315   0.095                      
MP4   -2.330     -1.252                          
B2PLYP                         -0.268          
Configuration interaction CID         -1.408     -1.190                    
CISD         -1.401                          
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   -2.382 -10.279   -1.306 -1.220 0.163 -1.073 -0.936     -1.316 -0.411         -0.411
QCISD(T)         -1.283             -1.282 -0.328         -0.328
Coupled Cluster CCD   -2.394     -1.318 -1.226 0.116 -1.089       -1.322 -0.418   0.405     -0.418
CCSD         -1.312                          
CCSD(T)                       -1.284 -0.330         -0.330
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 -1.672 -1.815 -1.553 -1.688 -1.711 -1.709
density functional B3LYP -0.416 -0.508 -0.208 -0.283 -0.409 -0.411
Moller Plesset perturbation MP2 -0.802 -0.725 -0.567 -0.497 -0.804 -0.797
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.