return to home page

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  
Ionization Energies in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP
hartree fock HF       9.454
density functional SVWN 10.388 10.660 10.924  
B3LYP       10.565
M06-2X   10.540    
HSEh1PBE   10.296    
Moller Plesset perturbation MP2FC       10.853
B2PLYP   10.319 10.588  
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.