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XVII.C.1.

Calculated Ionization Energy for ClO (Monochlorine monoxide)

Experimental Ionization Energy is 10.89 ± 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 10.775
G3 10.774
G4 10.825
CBS-Q 10.785

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 9.199 10.916 10.727   10.499 10.499 10.538 10.522 10.522 10.250 10.532 10.545 10.291 10.259 10.518 10.313 10.269 10.316
density functional LSDA 9.641 7.297 10.989 11.657 11.127 11.127 11.331 11.246 11.246 11.060   11.139 11.228   11.363      
SVWN   11.317         11.331                      
BLYP 9.139 10.674 10.367 11.009 10.486 10.486 10.723 10.626 10.626 10.397   10.487 10.574          
B1B95 9.704 7.432 10.684 11.381 10.626 10.681 10.825 10.757 10.757 10.572   10.708 10.618   10.780      
B3LYP 9.749 11.221 10.813 11.516 10.852 10.852 11.028 10.955 10.956 10.731 11.029 10.866 10.871 10.885 11.038 10.939 10.913 10.906
B3LYPultrafine         10.852                     10.940    
B3PW91 9.813 11.276 10.850 11.525 10.840 10.840 10.973 10.915 10.915 10.718   10.874 10.826          
mPW1PW91 9.877 11.297 10.873 11.569 10.817 10.817 10.949 10.890 10.917 10.714   10.851 10.789          
M06-2X         10.915                          
PBEPBE 9.236 10.793 10.464 11.098 10.548 10.548 10.749 10.659 10.659 10.465   10.565 10.609          
PBE1PBE         10.793                          
HSEh1PBE         10.868                          
TPSSh         10.749   10.887           10.746          
Moller Plesset perturbation MP2 9.029 10.955 10.357 11.275 10.372 10.372 10.498 10.409 10.409 10.469 10.543 10.458 10.592   10.717 10.713    
MP2=FULL   10.955     10.362 10.362 10.489 10.404 10.404     10.453 10.582         10.611
MP3         10.566                          
MP3=FULL         10.555   10.660                      
MP4         10.336               10.585          
B2PLYP         10.571               10.665          
Configuration interaction CID         10.554     10.587                    
CISD         10.457                          
Quadratic configuration interaction QCISD   10.271     10.365 10.365 10.503 10.407 10.407     10.426 10.658          
QCISD(T)         10.313                          
Coupled Cluster CCD         10.570     10.606       10.657            
CCSD         10.419                          
CCSD(T)                       10.401 10.625   10.703 10.770    
CCSD(T)=FULL         10.326                          

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   10.549 11.916 10.486 11.974  
density functional B3LYP 11.653 11.010 11.574 10.957 11.745 11.596
Moller Plesset perturbation MP2 11.329 10.589 11.296 10.546 11.468 11.310
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.