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Calculated Ionization Energy for C3H7 (Isopropyl radical)

Experimental Ionization Energy is 7.37 ± 0.02 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 7.812
G3 7.900
G4 7.931
CBS-Q 7.874

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.885 7.699 7.699 7.805   7.587 7.635 7.624 7.592 7.496 7.600 7.617 7.548 7.550 7.570 7.545
density functional LSDA 6.636 8.018 8.018 8.041 7.826 7.790 7.943 8.023   7.745   7.875 7.958   7.935  
SVWN   8.020     7.827   7.943                  
BLYP 6.536 7.530 7.530 7.632 7.506 7.499 7.678 7.697 7.679 7.463   7.608 7.675   7.685  
B1B95 6.634 7.659 7.659 7.723 7.504 7.771 7.594 7.872 7.587 7.418   7.544 7.550   7.558  
B3LYP 6.884 7.849 7.850 7.941 7.780 7.767 7.905 7.926 7.904 7.719 7.937 7.859 7.890   7.897 7.899
B3LYPultrafine         7.780   7.904           7.890     7.899
B3PW91 6.916 7.906 7.906 7.958 7.776 7.759 7.860 7.885 7.860 7.708   7.829 7.836   7.833  
mPW1PW91 6.936 7.885 7.919 7.970 7.746 7.724 7.828 7.849 7.855 7.705   7.796 7.798   7.830  
M06-2X     25.276   7.635                      
PBEPBE 6.568 7.666 7.666 7.730 7.564 7.548 7.699 7.715 7.692 7.504   7.643 7.682   7.684 7.698
PBEPBEultrafine         7.564                      
PBE1PBE         7.730                      
HSEh1PBE   7.887     7.741   7.825           7.796      
TPSSh         7.660   7.747     7.593     7.723      
wB97X-D     7.834   7.694   7.779   7.782   7.793 7.966 7.735     7.740
B97D3   7.683     7.632       7.745             7.755
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 6.112 7.366 7.366 7.486 7.302 7.384 7.489 7.410 7.502 7.364 7.518 7.500     7.558  
MP2=FULL 6.110 7.366     7.300 7.382 7.488 7.411 7.503     7.501        
MP3         7.452   7.496                  
MP3=FULL         7.452   7.646                  
MP4         7.390                      
B2PLYP         7.589   7.725   7.723       7.736      
B2PLYP=FULL   7.654     7.588   7.724                  
B2PLYP=FULLultrafine         7.704                      
Configuration interaction CID         7.512                      
CISD         7.514                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   7.531     7.516 7.602 7.702 7.631       7.729        
QCISD(T)         7.437                      
Coupled Cluster CCD         7.508             7.724        
CCSD         7.516                      
CCSD(T)         7.438 7.527                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

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 7.787 7.582 7.836 7.618 7.853 7.853
density functional B3LYP 7.928 7.776 8.046 7.898 7.966 7.964
Moller Plesset perturbation MP2 7.501 7.319 7.529 7.364 7.521 7.515
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.