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XVII.C.1.

Calculated Ionization Energy for C3H5 (Allyl radical)

Experimental Ionization Energy is 8.18 ± 0.07 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 CBS-Q 8.322
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 6.730 7.745 7.745 7.693 7.587 7.584 7.671 7.648 7.654 7.546 7.678 7.626 7.638 7.644 7.644
density functional LSDA 6.946 8.442 8.442 8.411 8.400 8.418 8.594 8.603 8.623 8.427   8.537 8.640 8.632  
SVWN   8.442     8.400   8.594                
BLYP 6.424 7.687 7.687 7.668 7.649 7.662 7.872 7.850 7.867 7.672   7.796 7.898    
B1B95 6.636 7.917 7.917 7.885 7.823 8.049 7.996 7.977 7.993 7.842   7.941 7.975    
B3LYP 6.716 7.966 7.966 7.934 7.905 7.915 8.088 8.072 8.087 7.915 8.126 8.029 8.107 8.116 8.127
B3LYPultrafine         7.905                    
B3PW91 6.826 8.104 8.104 8.045 8.025 8.035 8.167 8.158 8.173 8.031   8.125 8.182    
mPW1PW91 6.849 8.088 8.120 8.061 8.006 8.014 8.151 8.134 8.179 8.040   8.104 8.158 8.188  
M06-2X         7.930                    
PBEPBE 6.593 7.931 7.931 7.892 7.883 7.894 8.071 8.047 8.063 7.900   8.010 8.091 8.096 8.116
HSEh1PBE         8.009                    
Moller Plesset perturbation MP2FC 5.478 7.300 7.300 7.261 7.306 7.387 7.557 7.500 7.603 7.492 7.628 7.543 7.738 7.682  
MP2FU   7.300     7.312 7.394 7.563 7.509 7.612     7.548      
MP4         7.353                    
B2PLYP         7.677   7.879                
Configuration interaction CID         7.523                    
CISD         7.557                    
Quadratic configuration interaction QCISD   7.689     7.670 7.744 7.891 7.854 7.949     7.893      
QCISD(T)         7.595                    
Coupled Cluster CCD         7.527             7.748      
CCSD         7.669                    
CCSD(T)         7.592                    
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 7.703 7.577 7.786 7.639 7.809 7.813
density functional B3LYP 7.963 7.919 8.073 8.029 8.063 8.059
Moller Plesset perturbation MP2FC 7.342 7.341 7.394 7.437 7.403 7.402
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.