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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
G3B3 11.700
G4 11.733
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) TZVP 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 11.085 11.193 11.241 11.252  
density functional LSDA 7.891 4.149 11.561 11.965 11.926 11.926 12.230 12.147 12.147 11.970   11.881 12.143   12.210  
SVWN   11.269     11.926   12.230                  
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 3.975 10.958 11.861   11.659 11.977 11.787 11.787 11.726   11.563 11.535   11.569 11.608
B3LYP 7.564 10.810 10.872 11.499 11.358 11.358 11.720 11.555 11.555 11.460 11.656 11.299 11.571   11.634 11.675
B3LYPultrafine                         11.572     11.676
B3PW91 7.651 10.941 11.058 11.583 11.442 11.442 11.734 11.612 11.612 11.505   11.391 11.617     11.696
mPW1PW91 7.666 10.940 11.365 11.593 11.411 11.411 11.704 11.586 11.586 11.503   11.365 11.570      
M06-2X     277.344   11.674         11.784     11.919     11.988
PBEPBE 7.260               11.325 11.164           11.434
PBEPBEultrafine         11.136                      
PBE1PBE         11.384                      
HSEh1PBE   10.879     11.363   11.662           11.528      
TPSSh         11.279   11.543     11.299     11.427      
wB97X-D     11.360   11.474   11.768   11.637   11.689 -47.116 11.615     11.693
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 6.927 10.733 10.984 11.573 11.551 11.551 11.848 11.617 11.617 11.776 11.769 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) TZVP 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

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 11.107   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.