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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NO2 (Nitrogen dioxide)

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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
ROHF   1.069 1.069 1.815 1.167 1.167 1.798 1.201 1.201     0.962 1.275 1.440 1.713 1.620 1.602
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  
SVWN   2.366     1.640   4.275       2.412            
BLYP -3.688 0.432 0.432 1.348 0.970 0.970 2.161 1.182 1.182 0.867   0.744 1.411        
B1B95 -3.257 0.842 0.842 1.638 1.374 1.188 2.105 1.321 1.321 1.249   0.979 1.671   2.238 2.179  
B3LYP -3.194 0.886 0.886 1.756 1.334 1.334 2.359 1.501 1.501 1.215 2.051 1.114 1.689 1.939 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 1.050 1.013 1.784 1.349 1.349 2.237 1.478 1.447 1.187   1.150 1.613        
M06-2X     1.559   1.559                        
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         2.766                        
HSEh1PBE   0.927     1.252   2.165           1.535        
TPSSh         1.185   2.104     1.055     1.479        
wB97X-D     1.061   1.439   2.324   1.553   2.002 2.021 1.672     2.146  
B97D3   0.740     1.076       1.239             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -4.774 0.279 0.279 1.244 1.069 1.069 2.063 1.086 1.086 1.202 1.689 0.766 1.661   2.123 2.330  
MP2=FULL -4.775 0.279 0.279 1.244 1.065 1.065 2.060 1.088 1.088 1.259   0.765 2.145     10.209  
ROMP2 -9.799 -10.528 -10.528   -13.841 -13.841 -13.403 -14.856 -14.856 -16.630   -14.207 -17.352   -14.226    
MP3         1.618                        
MP3=FULL         2.423   2.385                    
MP4   0.247     2.267       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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 1.377 2.612 1.438 1.438 1.371   1.465 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 2.142 1.395 2.117 1.367 1.923 1.925
density functional B3LYP 2.342 1.851 2.377 1.905 2.149 2.139
Moller Plesset perturbation MP2 1.936 1.588 1.943 1.676 1.709 1.712
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.