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XVII.C.1.

Calculated Ionization Energy for BO2 (Boron dioxide)

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
semi-empirical PM6  

Ionization Energies in eV
Methods with standard basis sets
6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF     12.352  
density functional B3LYP     13.071  
PBE1PBE 12.860      
TPSSh   12.827    
Moller Plesset perturbation MP2     13.433  
MP3=FULL 13.006 13.182    
B2PLYP       12.943
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.