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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CH3OH (Methyl alcohol)

Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G3B3 -2.205

Electron Affinities in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-31G(2df,p) TZVP cc-pVTZ
hartree fock HF         -3.297  
density functional SVWN -2.835 -2.473 -0.798      
B3LYP       -3.018 -2.300  
M06-2X   -3.158        
PBE1PBE   -3.008        
HSEh1PBE   -2.987        
TPSSh   -2.784 -1.535     -2.575
Moller Plesset perturbation MP2         -2.797  
MP3     -3.715      
MP3=FULL   -3.548 -1.794      
B2PLYP   -3.134       -2.663
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.