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Calculated Ionization Energy for BO2 (Boron dioxide)

20 09 09 14 00
Experimental Ionization Energy is 14 ± 1 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 G2 12.748
G3 12.746
G3MP2 12.798
G4 12.991
CBS-Q 12.716

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 daug-cc-pVTZ
hartree fock HF 8.486 11.849 11.849 12.084 12.286 12.286 12.407 12.300 12.300 12.286   12.352 12.255 12.364 12.388 5.275 12.387 12.383
ROHF   13.235 13.235   13.495 13.495 13.625 13.528         13.473 13.558        
density functional LSDA 10.216 13.001 13.001 13.352 13.304 13.304 13.544 13.481 13.481 13.295     13.314 13.512   13.527    
BLYP   12.050 12.050 12.402 12.356 12.356 12.277 12.533 12.533 12.340     12.378 12.587        
B1B95 9.712 12.477 12.477 12.792 12.655 12.771 12.968 12.874 12.874 12.749     12.773 12.787   12.822    
B3LYP 9.730 12.531 12.531 12.872 12.845 12.845 13.084 12.986 12.986 12.828   13.071 12.853 13.034   13.062 13.076  
B3LYPultrafine         12.845                       13.076  
B3PW91   12.606 12.606 12.907 12.880 12.880 13.067 12.990 12.990 12.854     12.885 13.016        
mPW1PW91 9.804 12.601 12.635 12.926 12.874 12.874 13.064 12.977 13.007 12.879     12.880 13.005   13.074    
M06-2X     12.879                              
PBEPBE   12.230     12.497 12.497 12.743 12.640 12.640 12.474     12.519 12.684        
PBE1PBE         12.860                          
TPSSh         12.635   12.827     12.607       12.776        
wB97X-D     12.736   13.019   13.201   13.106     13.141 13.201 13.110     13.138  
B97D3   12.170     12.408   12.626   12.536   12.621 12.609   12.560     12.603  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   12.529 12.529 13.067 13.253 13.253 13.471 13.329 13.329     13.433 13.221 13.681   13.573    
MP2=FULL 8.861 12.530     13.253 13.253 13.471 13.334 13.334       13.223     13.574    
MP3         13.005   13.005                      
MP3=FULL         13.006   13.182                      
MP4         12.777                 13.153        
B2PLYP                           12.943        
B2PLYP=FULL   12.322     12.707   12.929                      
Configuration interaction CID         12.977                          
CISD         12.756                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   11.946     12.640 12.640   12.697         2.404          
QCISD(T)         12.406                          
Coupled Cluster CCSD         12.602                          
CCSD(T)         12.419                          
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 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 12.069 12.266 11.998 12.285 12.066 12.063     12.382
density functional B3LYP 12.954 12.895 12.912 12.935 13.019 12.999     13.060
PBEPBE                 12.712
Moller Plesset perturbation MP2 13.077 13.282 13.168 13.373 13.219 13.225     13.711
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.