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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
TZVP
hartree fock HF 12.352
density functional B3LYP 13.071
Moller Plesset perturbation MP2FC 13.433
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.