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Calculated Ionization Energy for C4H10O (1-Butanol)

Experimental Ionization Energy is 9.99 ± 0.05 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.
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Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
6-311+G(3df,2p) Def2TZVPP
hartree fock HF   8.800
density functional B3LYP   9.492
PBEPBE   9.125
B97D3 9.160  
6-311+G(3df,2p) Def2TZVPP
Moller Plesset perturbation MP2   9.871
6-311+G(3df,2p) Def2TZVPP
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.