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Calculated Electron Affininty for NH2 (Amino radical)

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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
composite G2 0.814
G3 0.739
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -6.913 -2.911 -2.911 -2.054 -2.181 -2.164 -1.100 -2.010 -1.988 -2.187   -1.446 -2.304 -1.735 -1.467 -1.051 -1.064 -1.063 -1.735 -1.057
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  
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 -5.661 -1.762 -1.762 -0.851 -0.896 -0.694 0.477 -0.629 -0.598 -0.867     -0.983 -0.295   0.558 0.565   -0.295  
B3LYP -5.593 -1.698 -1.698 -0.768 -0.829 -0.802 0.659 -0.514 -0.486 -0.816   0.178 -0.911 -0.175 0.155 0.746 0.757 0.771 -0.175  
B3LYPultrafine         -0.829                       0.757      
B3PW91 -5.646               -0.500 -0.794                 -0.203  
mPW1PW91 -5.704 -1.712 -1.712 -0.812 -0.877 -0.848 0.472 -0.603 -0.573 -0.860     -0.966 -0.282         -0.266  
M06-2X     -1.580   -0.704                              
PBEPBE -5.796 -1.738 -1.738 -0.800 -0.853 -0.822 0.715 -0.523 -0.491 -0.831     -0.919 -0.173         -0.174  
PBE1PBE         -0.904                              
TPSSh         -0.921   0.452     -0.923       -0.332            
wB97X-D     -1.668   -0.790   0.595   -0.495     0.131 0.722 -0.202     0.663      
B97D3   -1.721     -0.842   0.683   -0.501   0.710 0.158   -0.198     0.778      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -6.849 -2.331 -2.331 -1.260 -1.164 -1.074 0.432 -0.918 -0.764 -0.852   -0.069 -1.171 -0.182 0.283 0.768 0.910 0.970 -0.182  
MP2=FULL -6.848 -2.330 -2.330 -1.259 -1.162 -1.072 0.435 -0.913 -0.760 -0.850     -1.169 -0.180 0.287     0.972    
B2PLYP         -1.013                 -0.268            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                                     -0.411  
QCISD(T)                                     -0.328  
Coupled Cluster CCD                                     -0.418  
CCSD(T)                                     -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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -1.672 -1.814 -1.553 -1.688 -1.711 -1.709     -1.453
density functional B3LYP -0.416 -0.508 -0.208 -0.283 -0.408 -0.411     0.178
PBEPBE                 0.186
Moller Plesset perturbation MP2 -0.802 -0.725 -0.567 -0.496 -0.804 -0.797     0.193
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.