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 SO2 (Sulfur dioxide)

Experimental Electron Affinity is 1.107 ± 0.008 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 1.206
CBS-Q 1.223

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 -2.955 1.585 0.122 2.702 0.610 0.610 1.185 0.720 0.720 0.333 1.089 0.657 0.693 0.784 1.357 1.017
density functional LSDA -3.956 1.208 0.364 2.302 1.086 1.086 1.935 1.340 1.340 0.893   1.045 1.391   2.055 1.833
SVWN   1.208     1.086   1.935       1.756          
BLYP -4.389 0.582 -0.217 1.667 0.502 0.502 1.446 0.784 0.784 0.315   0.456 0.824      
B1B95 -3.739 5.572 0.041 2.111 0.799 0.657 1.399 0.848 0.848 0.443   0.648 0.998   1.677 1.408
B3LYP -3.709 1.123 0.166 2.210 0.832 0.832 1.660 1.060 1.060 0.615 1.474 0.810 1.084   1.784 1.530
B3LYPultrafine         0.832                     1.530
B3PW91 -3.652 1.223 0.252 2.265 0.867 0.867 1.590 1.061 1.061 0.652   0.861 1.078      
mPW1PW91 -3.561 1.323 0.276 2.327 0.914 0.914 1.633 1.104 1.069 0.661   0.912 1.109      
M06-2X     0.861   0.861                      
PBEPBE -4.319 0.746 -0.070 1.792 0.599 0.599 1.457 0.845 0.845 0.424   0.569 0.880      
PBE1PBE         0.830                      
HSEh1PBE   1.214     0.831               1.036      
TPSSh         0.779   1.522     0.574     1.000      
wB97X-D     0.207   0.823       1.000       1.001     1.387
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 -6.190 -0.421 -0.957 0.858 0.016 0.016 0.867 0.099 0.099 0.046 0.601 -0.063 0.465   1.150 1.033
MP2=FULL -6.198 -0.426 -0.965 0.851 0.002 0.002 0.852 0.096 0.096 0.023   -0.072 0.444     1.006
MP3         0.406                      
MP3=FULL         0.391   1.134                  
MP4   -0.728     -0.035       0.038       0.471      
B2PLYP         0.482               0.804      
Configuration interaction CID   0.735 -0.388 1.943 0.425     0.502                
CISD     -0.415 1.881 0.410     0.489                
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   0.312 -0.586 1.540 0.316 0.316 1.141 0.407 0.407 0.337   0.270 0.744      
QCISD(T)         0.186             0.124 0.644   1.365 1.227
Coupled Cluster CCD   0.543 -0.517 1.775 0.360 0.360 1.132 0.438 0.438     0.314 0.746   1.422 1.243
CCSD         0.348                      
CCSD(T)         0.199             0.137 0.653   1.368 1.229
CCSD(T)=FULL         -191.150                      
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 3.157 1.070 3.075 1.049 2.969 2.775
density functional B3LYP 2.726 1.325 2.699 1.327 2.511 2.393
Moller Plesset perturbation MP2 1.396 0.526 1.339 0.551 1.146 1.033
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.