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Calculated Ionization Energy for C4H10O (1-Butanol)

20 09 09 14 00
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.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
6-311+G(3df,2p) daug-cc-pVTZ
hartree fock HF   8.804
density functional B97D3 9.160  
6-311+G(3df,2p) 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                 8.800
density functional B3LYP                 9.492
PBEPBE                 9.129
Moller Plesset perturbation MP2                 9.882
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.