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XVII.C.1.

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.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G3B3 10.762

Ionization Energies in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-31G(2df,p) TZVP cc-pVTZ
hartree fock HF   9.373     9.454  
density functional SVWN 10.388 10.660 10.924      
B3LYP       10.303 10.565  
M06-2X   10.540        
PBE1PBE   10.300        
HSEh1PBE   10.296        
TPSSh   10.200 10.405     10.324
Moller Plesset perturbation MP2         10.853  
MP3     10.460      
MP3=FULL   10.355 10.672      
B2PLYP   10.319        
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.