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Calculated Ionization Energy for SO2 (Sulfur dioxide)

20 09 09 14 00
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
composite G4 12.361

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 7.348 11.243 11.701 11.715 11.842 11.842 11.950 11.905 11.905 11.783   11.880 11.691 11.820 11.903 11.849 11.882 11.918 11.877
ROHF   11.865 12.056 12.428 12.115 12.115 12.228 12.176 12.176         12.098 12.132   12.163 12.149  
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    
BLYP 7.232 10.911 11.221 11.464 11.575 11.575 11.866 11.726 11.726 11.514     11.393 11.717          
B1B95 7.859   11.772   12.010 12.010 12.196 12.117 12.117 11.938     11.864 12.070   12.121 12.154    
B3LYP 7.759 11.480 11.746 12.001 12.051 12.051 12.287 12.179 12.179 11.982   12.218 11.879 12.153 12.238 12.207 12.255 12.270  
B3LYPultrafine         12.051                       12.255    
B3PW91 7.845 11.603 11.832 12.075 12.070 12.070 12.252 12.188 12.188 11.991     11.928 12.130          
mPW1PW91 7.878 11.584 11.867 12.149 12.094 12.094 12.278 12.207 12.207 12.012     11.949 12.142          
M06-2X     12.135   12.320           12.527                
PBEPBE   11.124 11.409 11.635 11.697 11.697 11.940 11.829 11.829 11.629     11.542 11.797          
PBE1PBE         12.049                            
HSEh1PBE   11.544     12.042   12.229             12.099          
TPSSh         11.856   12.047     11.780       11.924          
wB97X-D     11.954   12.187   12.366   12.291     12.268 12.523 12.208     12.283    
B97D3   11.179     11.724   11.943   11.855   11.957 11.868   11.804     11.904   11.901
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.738 11.171 11.425 11.882 11.922 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     12.405    
ROMP2     23.615 23.824 26.853 26.853 27.241 27.852 27.852 29.421     27.029 30.588   28.270      
MP3         12.052                            
MP3=FULL         12.055   12.235                        
MP4   17.514                                  
B2PLYP         13.361                 12.192          
B2PLYP=FULLultrafine         13.586               11.978 12.182          
Configuration interaction CID   11.316 11.568 11.965 12.008     12.053                      
CISD   11.123 11.476 11.738 11.927     11.977                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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         11.832                            
CCSD(T)                         11.478 12.039   11.959 12.222    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   11.931   11.842 11.878 11.855      
density functional B3LYP 12.202 12.194 12.136 12.127 12.175 12.160     12.219
PBEPBE                 11.863
Moller Plesset perturbation MP2 12.152 12.404 12.088 16.146 12.090 12.035     12.310
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.