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XVII.C.1.

Calculated Ionization Energy for SO2 (Sulfur dioxide)

Experimental Ionization Energy is 12.349 ± 0.001 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 12.361
CBS-Q 12.315

Ionization Energies 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 7.348 11.243 11.701 11.716 11.842 11.842 11.950 11.905 11.905 11.783 11.880 11.691 11.820 11.903 11.849 11.882
density functional LSDA 7.955 11.877 12.140 12.421 12.449 12.449 12.685 12.602 12.602 12.392   12.284 12.582   12.614 12.671
SVWN   11.877     12.449   12.685                  
BLYP 7.232 10.912 11.222 11.464 11.575 11.575 11.865 11.725 11.725 11.513   11.392 11.716      
B1B95 7.934 6.373 11.903 11.878 12.010 12.151 12.344 12.274 12.274 12.066   12.011 12.070   12.121 12.154
B3LYP 7.759 11.480 11.747 12.000 12.051 12.051 12.286 12.179 12.179 11.981 12.218 11.878 12.153   12.206 12.254
B3LYPultrafine         12.051                      
B3PW91 7.845 11.603 11.832 12.075 12.070 12.070 12.252 12.188 12.188 11.990   11.927 12.130      
mPW1PW91 7.877 11.544 11.867 12.149 12.057 12.057 12.242 12.171 12.206 12.011   11.912 12.107      
M06-2X         12.320                      
PBEPBE 7.214 11.124 11.409 11.635 11.696 11.696 11.939 11.829 11.829 11.629   11.541 11.797      
PBE1PBE         12.049                      
HSEh1PBE         12.041                      
TPSSh             12.047                  
Moller Plesset perturbation MP2 6.737 11.171 11.425 11.882 11.921 11.921 12.156 11.916 11.916 12.077 12.445 13.314 12.202   12.704 12.394
MP2=FULL 6.733 11.170 11.431 11.881 11.914 11.914 12.150 11.919 11.919 12.095   15.943 12.215     12.404
MP3         12.052                      
MP3=FULL         12.055   12.235                  
MP4   17.514     11.594               12.065      
B2PLYP         13.361                      
Configuration interaction CID   11.316 11.568 11.965 12.008     12.053                
CISD     11.476 11.738 11.927     11.977                
Quadratic configuration interaction QCISD     11.164   11.755 11.755 11.959 11.808 11.808 11.978   11.506 12.103      
QCISD(T)                       11.427 11.992     12.176
Coupled Cluster CCD   11.296 11.527 11.992 12.020 12.020 12.217 12.059 12.059 12.265   11.840 12.365   12.300 12.520
CCSD         11.830                      
CCSD(T)                       11.478 12.039   11.959 12.222

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 11.825 11.931 11.746 11.842 11.878 11.855
density functional B3LYP 12.202 12.194 12.135 12.127 12.175 12.160
Moller Plesset perturbation MP2 12.152 12.404 12.088 16.146 12.090 12.035
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.