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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 G2 8.194
G3 8.292
G3B3 8.227
G4 8.243
CBS-Q 8.323

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 8.428 8.649 8.537 8.640 8.632 8.655
SVWN   8.442     8.400 8.418 8.594 8.603 8.623 8.428   8.537 8.640 8.632 8.655
BLYP 6.424 7.687 7.687 7.668 7.649 7.662 7.872 7.850 7.867 7.672 7.916 7.796 7.898    
B1B95 6.642 7.896 7.896 7.853 7.823 7.823 7.973 7.951 7.967 7.826 7.997 7.925 7.975   7.991
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                   8.127
B3PW91 6.826 8.104 8.104 8.045 8.025 8.035 8.167 8.158 8.173 8.031 8.195 8.125 8.182    
mPW1PW91 6.849 8.120 8.120 8.061 8.038 8.046 8.182 8.165 8.179 8.040 8.207 8.136 8.189 8.188 8.205
M06-2X 6.646 7.986 7.986 7.956 7.930 7.930 8.083 8.084 8.093 7.936 8.109 8.015 8.113 8.084 8.127
PBEPBE 6.593 7.931 7.931 7.892 7.883 7.894 8.071 8.047 8.063 7.900 8.105 8.010 8.091 8.096 8.116
PBE1PBE         8.015                    
HSEh1PBE 6.774 8.086 8.086 8.031 8.009 8.017 8.155 8.137 8.150 8.012 8.184 8.107 8.168 8.164 8.183
TPSSh             8.058                
Moller Plesset perturbation MP2 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 7.787
MP2=FULL 5.476 7.300 7.300 7.261 7.312 7.393 7.563 7.509 7.612 7.505 7.636 7.548 7.756 7.687 7.805
MP3         7.446                    
MP3=FULL         7.452   7.693                
MP4   7.345     7.357       7.669       7.809    
B2PLYP         7.677                    
Configuration interaction CID   7.556 7.556 7.519 7.523     7.683              
CISD   7.597 7.597 7.562 7.557     7.717              
Quadratic configuration interaction QCISD   7.689 7.689 7.666 7.670 7.744 7.891 7.854 7.949 7.852 7.959 7.893 8.060 8.027  
QCISD(T)         7.594           7.902 7.823 8.034 7.979  
Coupled Cluster CCD   7.544 7.544 7.511 7.527 7.605 7.754 7.709 7.808 7.700 7.822 7.748 7.917 7.875  
CCSD         7.670             7.893 8.059    
CCSD(T)         7.592           7.899 7.820 8.017 7.976  
CCSD(T)=FULL         7.597           7.906 7.824 8.028 7.979  

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 8.074 8.029 8.063 8.059
Moller Plesset perturbation MP2 7.305 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.