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Calculated Ionization Energy for CH3OH (Methyl alcohol)

Experimental Ionization Energy is 10.84 ± 0.01 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
3-21G* 6-31G* 6-31+G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
hartree fock HF   9.373     9.454 9.462    
density functional M06-2X 10.310              
PBEPBE           10.319    
wB97X-D               10.574
B97D3       10.422     10.323 10.416
3-21G* 6-31G* 6-31+G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   10.542            
3-21G* 6-31G* 6-31+G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
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.