return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 NO2 (Nitrogen dioxide)

18 06 04 13 53
Experimental Electron Affinity is 2.273 ± 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 2.359
G3 2.295
G3B3 2.305
G4 2.317
CBS-Q 2.257

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 daug-cc-pVTZ
hartree fock HF -3.267 0.866 0.866 1.618 0.945 0.945 1.581 0.985 0.985 0.768   1.377 0.745 1.049 1.213 1.494 1.395 1.375 1.388
density functional LSDA -3.196 1.073 1.073 2.003 1.640 1.640 2.732 1.857 1.857 1.541     1.410 2.062   2.682 2.642    
BLYP -3.687 0.432 0.432 1.348 0.970 0.970 2.161 1.182 1.182 0.867     0.744 1.411          
B1B95 -3.116 1.056 1.056 1.867 1.374 1.374 2.298 1.513 1.513 1.249     1.163 1.671   2.238 2.179    
B3LYP -3.194 0.886 0.886 1.756 1.333 1.333 2.358 1.501 1.501 1.215   2.051 1.114 1.689 1.938 2.304 2.248 2.236  
B3LYPultrafine         1.334                       2.248    
B3PW91 -3.186 0.990 0.990 1.775 1.326 1.326 2.217 1.468 1.468 1.199     1.123 1.610          
mPW1PW91 -3.155 1.013 1.013 1.784 1.317 1.317 2.206 1.447 1.447 1.187     1.118 1.583          
M06-2X     1.303   1.558                            
PBEPBE -3.669 0.586 0.586 1.415 1.003 1.003 2.099 1.183 1.183 0.900     0.798 1.385          
PBE1PBE         1.252                            
HSEh1PBE   0.927     1.252   2.165             1.535          
TPSSh         1.185   2.104     1.055       1.479          
wB97X-D     1.061   1.439   2.325   1.553     2.002 2.021 1.673     2.146    
B97D3   0.740     1.076   2.096   1.239   1.976 1.752   1.404     1.988    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.774 0.277 0.277 1.244 1.069 1.069 2.064 1.086 1.086 1.202   1.689 0.766 1.657   2.123 2.330    
MP2=FULL -4.775 0.277 0.277 1.244 1.065 1.065 2.060 1.088 1.088 1.259     0.765 2.182     10.443    
MP3=FULL             2.385                        
MP4                 1.023         1.499          
B2PLYP         1.167                 1.546          
Configuration interaction CID   0.635 0.635 1.576 1.284     1.241                      
CISD   0.592 0.592 1.528 1.300     1.206                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.479 0.478 1.493 1.230 1.230 2.175 1.233 1.247 1.265     0.930 1.642          
QCISD(T)         1.178               0.835 1.576   2.175      
Coupled Cluster CCD   0.597 0.597 1.587 1.453     1.438 1.438 1.371       1.733   2.382      
CCSD         1.263                            
CCSD(T)                         0.857 1.866   2.188      
CCSD(T)=FULL         1.155                            
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 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 2.142 1.396 2.117 1.367 1.923 1.925     1.228
density functional B3LYP 2.342 1.851 2.377 1.905 2.149 2.139     1.956
PBEPBE                 1.662
Moller Plesset perturbation MP2 1.935 1.588 1.943 1.676 1.708 1.712     1.965
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.