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 O3 (Ozone)

Experimental Electron Affinity is 2.1028 ± 0.0025 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  
PM6  
composite G4 2.160
CBS-Q 2.424

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 -2.431 3.107 3.107 3.637 2.362 2.362 2.944 2.453 2.453 2.128 2.800 2.243 2.425 2.553 2.812 2.747
density functional LSDA -3.733 1.478 1.478 2.511 1.747 1.747 2.797 2.088 2.088 1.606   1.609 2.201   2.727  
SVWN   1.478     1.747   2.797       2.573          
BLYP -4.081 0.880 0.880 1.976 1.286 1.287 2.438 1.608 1.608 1.146   1.148 1.777      
B1B95 -3.379 1.611 1.611 2.468 1.837 1.591 2.463 1.821 1.821 1.429   1.470 2.143   2.632 2.609
B3LYP -3.306 1.653 1.653 2.600 1.787 1.787 2.765 2.054 2.054 1.629 2.544 1.654 2.169   2.689 2.680
B3LYPultrafine         1.788                     2.680
B3PW91 -3.300 1.757 1.757 2.611 1.760 1.760 2.609 1.997 1.997 1.600   1.643 2.067      
mPW1PW91 -3.192 1.901 1.862 2.679 1.831 1.831 2.672 2.051 2.019 1.634   1.718 2.113      
M06-2X     1.961   1.961                      
PBEPBE -4.087 1.019 1.019 2.018 1.266 1.266 2.320 1.552 1.552 1.128   1.151 1.688      
PBE1PBE         1.717                      
HSEh1PBE   1.766     1.720   2.585           2.022      
TPSSh         1.623   2.499     1.467     1.945      
wB97X-D     1.870   1.819       2.031       2.067     2.503
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 -5.256 -0.158 -0.158 0.942 0.526 0.543 1.437 0.560 0.560 0.490 1.089 0.289 0.927   1.462  
MP2=FULL   -0.159     0.519 0.519 1.428 0.560 0.560 0.485   0.287 0.914      
MP3         1.449                      
MP3=FULL         1.444   2.281                  
MP4         0.647               1.021      
B2PLYP         1.253               1.648      
Configuration interaction CID         1.653                      
CISD         1.624                      
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   0.191     1.391 1.392 2.325 1.441   1.388   1.156 1.812      
QCISD(T)         1.003             0.763 1.454   2.047  
Coupled Cluster CCD         1.463             1.205 1.827   2.280  
CCSD         1.424                      
CCSD(T)         1.012             0.773 1.466   2.040  
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 3.905 2.767 3.882 2.770 3.823 3.825
density functional B3LYP 3.054 2.337 3.077 2.400 2.897 2.888
Moller Plesset perturbation MP2 1.352 1.002 1.355 1.055 1.214 1.208
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.