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 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 PM3  
composite 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
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
ROHF   1.069     1.167 1.167 1.798 1.201       0.962 1.275      
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  
SVWN   2.366         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   2.304 2.248
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                      
TPSSh         1.185   2.104     1.055     1.479      
wB97X-D     1.061   1.439       1.553       1.672     2.146
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
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   0.279     1.065 1.065 2.060 1.088 1.088 1.259   0.765 2.145     10.209
MP3=FULL         2.423   2.385                  
B2PLYP         1.167               1.546      
Configuration interaction CID         1.284                      
CISD         1.300                      
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
Quadratic configuration interaction QCISD   0.479     1.230 1.230 2.175 1.233 1.247 1.265   0.930 1.642      
QCISD(T)         1.178                      
Coupled Cluster CCD         1.453         1.371     1.733      
CCSD         1.263                      
CCSD(T)                         1.866      
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

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.