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XVII.C.1.

Calculated Ionization Energy for CH3CO (Acetyl radical)

Experimental Ionization Energy is 7 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 AM1  
PM3  
PM6  
composite G2 6.964
G3 7.006
G4 7.032

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 5.105 6.511 6.511 6.887 6.539 6.521 6.645 6.510 6.493 6.371 6.551 6.451 6.486 6.565 6.515
density functional LSDA 5.642 7.020 7.020 7.392 7.235 7.228 7.489 7.336 7.322 7.129   7.223 7.346 7.456  
SVWN   8.801     8.765   9.017                
BLYP 5.371 6.558 6.558 6.935 6.767 6.758 7.054 6.876 6.865 6.658   6.761 6.897    
B1B95 5.481 6.695 6.695 7.027 6.740 6.799 7.000 6.966 6.837 6.679   6.768 6.766 6.868  
B3LYP 5.629 6.844 6.844 7.217   7.000 7.242 7.080 7.066 6.884 7.155 6.983 7.084 7.196 7.135
B3LYPultrafine         7.011                    
B3PW91 5.643 6.903 6.903 7.226 7.020 7.008 7.197 7.058 7.044 6.890   6.977 7.045    
mPW1PW91 5.640 6.876 6.911 7.233 6.986 6.973 7.167 7.020 7.036 6.885   6.942 7.009    
M06-2X         8.414                    
PBEPBE 5.386 6.667     6.834 6.823 7.082 6.917 6.904 6.724   6.820 6.933    
PBE1PBE         8.527                    
HSEh1PBE         8.525                    
TPSSh             8.643                
Moller Plesset perturbation MP2   5.843 5.843 6.239 6.363 6.409 6.631 6.414 6.466 6.410 6.545 6.397 6.645 6.681  
MP2=FULL   5.842 5.842 6.237 6.349 6.395 6.618 6.406 6.458     6.390 6.606    
MP3         6.584                    
MP3=FULL         8.082   8.316                
MP4   5.923     6.424                    
B2PLYP         8.225               6.892    
Configuration interaction CID   6.235 6.235 6.651 6.547     6.564              
CISD   6.238 6.238 6.656 6.548     6.566              
Quadratic configuration interaction QCISD   6.259 6.259 6.695 6.579 6.628 6.839 6.627       6.616      
QCISD(T)         6.545             6.588      
Coupled Cluster CCD   6.188 6.188 6.611 6.558 6.609 6.806 6.599       6.592      
CCSD         6.579                    
CCSD(T)         6.544             6.587 6.836    

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7.100 6.696 7.056 6.651 6.982 6.981
density functional B3LYP 7.551 7.273 7.536 7.276 7.369 7.361
Moller Plesset perturbation MP2 6.452 6.571 6.447 6.572 6.310 6.306
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.