return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

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 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     9.373         9.454      
density functional SVWN 10.388   10.660 10.924       10.909      
BLYP     9.997                
B3LYP             10.303 10.565      
M06-2X   10.540 10.540                
PBE1PBE     10.300                
HSEh1PBE 10.036   10.296             10.415  
TPSSh     10.200 10.405     10.155     10.324  
wB97X-D   10.122 10.406 10.603   10.474   10.554 10.603 10.504 10.574
B97D3 9.913   10.160     10.256         10.416
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     10.542   10.576     10.853      
MP3       10.460              
MP3=FULL     10.355 10.672              
B2PLYP     10.319                
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ 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.