National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 PM3  
composite G2 0.814
G3 0.739
G4 0.798
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 -5.652 -1.772 -1.775 -0.872 -0.896 -0.881 0.458 -0.629 -0.613 -0.867     -0.995 -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 -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 -1.712 -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           0.597                  
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     0.130 0.722 -0.202     0.663      
B97D3   -1.721     -0.842   0.682   -0.501   0.710 0.158   -0.198     0.778     0.869
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 -0.917 -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    
MP3         -1.317                              
MP3=FULL         -1.315   0.095                          
MP4   -2.330     -1.254                              
B2PLYP         -1.013                 -0.268            
B2PLYP=FULLultrafine         -1.013               -1.075 -0.267     0.729      
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) 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   -2.382 -2.364   -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         -1.313                              
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) 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.