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XVII.C.1.

Calculated Ionization Energy for CH3OO (methylperoxy radical)

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 10.400
G3 10.482
G4 10.401
CBS-Q 10.500

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 9.168 11.529 11.529 11.323 10.685 10.672 10.744 10.661 10.649 10.496 10.680 10.588 10.562 10.562 10.608 10.586
ROHF 9.132 11.426 11.426 11.223 10.524 10.511 10.574 10.497 10.485 10.310   10.428 10.369   10.424 10.386
density functional LSDA         10.672 10.665 10.915 10.832 10.823 10.566   10.617 10.796   10.846  
SVWN   10.836     10.672   10.915                  
BLYP   10.241 10.241 10.558 10.143 10.137 10.437 10.301 10.295 10.038   10.096 10.303      
B1B95             10.616                  
B3LYP 8.441 10.868 10.868 11.087 10.615 10.608 10.838 10.725 10.718 10.491 10.804 10.557 10.699   10.761 10.765
B3LYPultrafine         10.615                      
B3PW91 8.501 10.962 10.962 11.119 10.624 10.616 10.790 10.706 10.698 10.498   10.568 10.655      
mPW1PW91 8.590 11.047 11.047 11.177 10.667 10.659 10.832 10.740 10.732 10.536   10.614 10.687      
M06-2X         10.646                      
PBEPBE 7.918 10.390 10.390 10.644 10.198 10.189 10.443 10.324 10.316 10.092   10.157 10.312      
PBE1PBE         10.609                      
HSEh1PBE         10.606                      
TPSSh             10.652                  
Moller Plesset perturbation MP2 6.550 9.242 9.242 9.655 9.701 9.742 9.935 9.730 9.782 9.776 9.861 9.677 9.962   9.958  
MP2=FULL 6.548 9.241 9.241 9.655 9.703 9.744 9.937 9.735 9.787 9.783   9.679 9.968      
MP3=FULL         10.235   10.442                  
MP4   9.167     9.768       9.805              
B2PLYP         10.308               10.435      
Configuration interaction CID   10.411 10.411 10.618 10.308     10.290                
CISD   10.381 10.381 10.614 10.304     10.281                
Quadratic configuration interaction QCISD   10.086 10.086 10.529 10.202 10.246 10.441 10.182 10.235 10.241   10.132        
QCISD(T)         10.002                      
Coupled Cluster CCD   10.092 10.092 10.395 10.131 10.176 10.341 10.124 10.179 10.173   10.077        
CCSD         10.179                      
CCSD(T)         9.996                      

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 11.345 10.764 11.349 10.740 11.364 11.365
density functional B3LYP 11.168 10.749 11.207 10.803 11.142 11.133
Moller Plesset perturbation MP2 9.683 9.749 9.708 9.781 9.711 9.706
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.