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 SO3 (Sulfur trioxide)

Experimental Electron Affinity is 1.9 ± 0.1 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 2.301
CBS-Q 2.356

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -0.849 2.947 1.385 4.237 1.808 1.808 2.235 1.950 1.950 1.405 2.146 1.696 1.751 2.249 1.988
density functional LSDA -2.607 2.344 1.459 3.659 2.230 2.230 2.975 2.520 2.520 1.917   2.033 2.427 2.982  
SVWN                     2.802        
BLYP -2.978 1.702 0.879 3.012 1.675 1.675 2.527 1.992 1.992 1.372   1.486 1.901    
B1B95 -2.325 8.535 1.165 3.463 1.982 1.792 2.419 2.013 2.013 1.460   1.633 2.073 2.630  
B3LYP -2.264 2.287 1.311 3.576 2.015 2.015 2.730 2.276 2.276 1.676 2.557 1.842 2.157 2.741 2.529
B3LYPultrafine         2.015                   2.529
B3PW91 -2.226 2.378 1.368 3.616 2.003 2.003 2.615 2.233 2.233 1.667   1.850 2.100    
mPW1PW91 -2.116 2.500 1.401 3.683 2.060 2.060 2.670 2.282 2.238 1.678   1.907 2.137    
M06-2X     2.009   0.630                    
PBEPBE -2.936 1.850 0.992 3.114 1.713 1.713 2.479 1.994 1.994 1.422     1.894    
PBE1PBE         0.546                    
TPSSh         1.890   2.532     1.571     2.004    
wB97X-D     1.361   1.991       2.200       2.043   2.351
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -4.318 0.982 0.260 2.371 1.329 1.329 2.040 1.428 1.428 1.193 1.769 1.012 1.582 2.140  
MP2=FULL   0.978     0.809 1.318 2.029 1.428 1.428     1.003      
MP3         1.670                    
MP3=FULL         1.657   2.267                
MP4         1.347                    
B2PLYP                         1.903    
Configuration interaction CID         1.704                    
CISD         1.699                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   2.284     1.652 1.652 2.340 1.748 1.748       1.857    
Coupled Cluster CCD         1.653                    
CCSD         1.666                    
CCSD(T)         1.538               1.775    
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 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 4.755 2.183 4.668 2.147 4.514 4.317
density functional B3LYP 4.198 2.508 4.133 2.496 3.913 3.765
Moller Plesset perturbation MP2 2.934 1.779 2.925 1.792 2.700 2.597
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.