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Calculated Ionization Energy for SeO2 (Selenium dioxide)

Experimental Ionization Energy is 11.5 ± 0.5 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 G2 11.865
CBS-Q 11.843

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.699 10.302 10.738 10.986 11.120 11.120 11.326 11.235 11.235 11.147   11.282 11.216 11.085 11.193 11.241 11.252  
density functional LSDA 7.891   11.561 11.965 11.926 11.926 12.230 12.147 12.147 11.970       11.881 12.143   12.210  
BLYP 7.076 10.271 10.568 10.961 10.972 10.972 11.346 11.187 11.187 11.020       10.917 11.208      
B1B95 7.467     11.861     11.977     11.726         11.535      
B3LYP 7.564 10.810   11.499 11.358   11.720     11.460         11.571      
B3PW91 7.651 10.941   11.583     11.734     11.505         11.617     11.696
mPW1PW91 7.666 10.940 11.365 11.593           11.503                
M06-2X     11.533             11.784         11.919     11.988
PBEPBE 7.260               11.325 11.164     11.362         11.434
PBEPBEultrafine         11.136                          
HSEh1PBE   10.879                                
TPSSh         11.279   11.543     11.299         11.427      
wB97X-D     11.360                             11.693
B97D3                     11.455              
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 6.927 10.733 10.984 11.573 11.551 11.551 11.848 11.617 11.617 11.776   11.769 12.010 11.433 11.944   12.014 12.170
MP2=FULL 6.926 10.731 10.982 11.567 11.551 11.551 11.845 11.628 11.628 11.779       11.432 11.942   12.009 12.162
MP3=FULL         11.558   11.804                      
MP4         11.198                   11.624      
B2PLYP         11.303         11.434         11.566     11.710
B2PLYP=FULLultrafine         11.452                          
Configuration interaction CID         11.488                          
CISD         11.368                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         11.101 11.101   11.205 11.205 11.451       10.990       11.709
QCISD(T)         11.040                   11.453      
Coupled Cluster CCD   10.603 10.973 11.465 11.551 11.551   11.634 11.634 11.830       11.448        
CCSD         11.240         11.564         11.662     11.834
CCSD=FULL         11.245         11.683         11.686     11.863
CCSD(T)         11.122                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         11.107   11.094   11.010 11.048
density functional B3LYP         11.754   11.764   11.654 11.692
Moller Plesset perturbation MP2         11.944   11.985   11.813 11.847
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.