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Calculated Ionization Energy for ClO (Monochlorine monoxide)

20 09 09 14 00
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
G3B3 10.778
G3MP2 10.767
G4 10.824
CBS-Q 10.786

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 9.199 11.568 10.727 11.901 10.499 10.499 10.538 10.522 10.522 10.250 10.258 10.532 10.545 10.291 10.259 10.518 10.313 10.269   10.495 10.308
ROHF   11.089 10.964 11.289 10.830 10.830 10.868 10.849 10.849   10.683 10.854 10.874 10.697 10.678 10.876 10.720 10.686   10.854 10.713
density functional LSDA 9.641 7.298 10.991 11.657 11.127 11.128 11.332 11.246 11.247 11.061     11.141 11.229   11.364          
BLYP 9.138 10.673 10.367 11.008 10.486 10.486 10.723 10.626 10.626 10.398 10.641 10.718 10.487 10.574   10.737 10.668     10.730 10.662
B1B95 9.764 10.723 10.723 11.428 10.708 10.708 10.846 10.781 10.781 10.595   10.843 10.738 10.697   10.863 10.755     10.835 10.749
B3LYP 9.748 11.220 10.814 11.515 10.852 10.852 11.028 10.956 10.956 10.732 10.906 11.029 10.866 10.872 10.885 11.039 10.940 10.914   11.029 10.934
B3LYPultrafine   11.220     10.852 10.852 11.028 10.956   10.732 10.906 11.029 10.866 10.872   11.039 10.940     11.029 10.934
B3PW91 9.812 11.276 10.850 11.525 10.840 10.840 10.974 10.916 10.916 10.718 10.847 10.973 10.875 10.827   10.991 10.878     10.975 10.872
mPW1PW91 9.876 11.326 10.873 11.569 10.845 10.845 10.977 10.918 10.918 10.714 10.838 10.973 10.880 10.817   10.990 10.871     10.975 10.866
M06-2X 9.960 11.472 10.968 11.727 10.918 10.918 11.041 11.003 11.003 10.785 10.921 11.057 10.928 10.917   11.037 10.967     11.023 10.959
PBEPBE 9.235 10.792 10.464 11.097 10.548 10.548 10.749 10.660 10.660 10.465 10.668 10.743 10.566 10.609   10.770 10.694     10.759 10.690
PBEPBEultrafine   10.792     10.548 10.548 10.749 10.660   10.465 10.668 10.743 10.566 10.609   10.770 10.694     10.759 10.690
PBE1PBE 9.779 10.811 10.811 11.519 10.794 10.794 10.927 10.867 10.867 10.667 10.794 10.928 10.826 10.771   10.942 10.829     10.927 10.824
HSEh1PBE 9.775 11.271 10.819 11.520 10.797 10.797 10.933 10.875 10.875 10.670 10.801 10.938 10.828 10.780   10.945 10.836     10.930 10.830
TPSSh 9.641 11.158 10.762 11.397 10.749 10.749 10.887 10.834 10.834 10.633 10.773 10.893 10.778 10.747 10.755 10.897 10.804 10.782   10.881 10.799
wB97X-D 9.859 11.365 10.902 11.590 10.860 10.860 10.985 10.919 10.919 10.725 10.837 10.964 10.900 10.812 10.819 11.002 10.857 10.841   10.984 10.849
B97D3 9.413 10.801 10.467 11.063 10.512 10.512 10.690 10.610 10.610 10.422 10.603 10.684 10.534 10.552 10.578 10.712 10.626 10.613   10.700 10.621
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 9.029 10.955 10.357 11.275 10.372 10.372 10.498 10.409 10.409 10.469 10.606 10.543 10.458 10.592 10.710 10.717 10.713 10.761   10.699 10.709
MP2=FULL 9.028 10.955 10.354 11.274 10.362 10.362 10.489 10.404 10.404 10.454 10.599 10.539 10.453 10.582 10.707 10.709 10.698 10.756 10.611 10.688 10.692
ROMP2 9.105 10.301 10.301 11.524 10.160 10.160 10.281 10.195 10.195 10.152 10.251 10.338 10.255 10.281   10.491       10.470 10.394
MP3         10.566   10.566                            
MP3=FULL         10.555   10.660                            
MP4         10.336                 10.585              
B2PLYP   10.932 10.535 11.215 10.571 10.571 10.731 10.646 10.646 10.544 10.711 10.736 10.603 10.665   10.811 10.758     10.798 10.753
B2PLYP=FULL   10.932 10.534 11.215 10.569 10.569 10.729 10.645 10.645 10.541 10.710 10.735 10.602 10.664   10.809 10.755     10.796 10.750
B2PLYP=FULLultrafine   10.932 10.534 11.215 10.569 10.569 10.729 10.645 10.645 10.541 10.710 10.735 10.602 10.664   10.809 10.755     10.796 10.750
Configuration interaction CID   11.131 10.593 11.420 10.554     10.587     10.664   10.636 10.683           10.790 10.765
CISD     10.476   10.457     10.493     10.606   10.531 10.614           10.704 10.701
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   10.271 10.279 10.508 10.365 10.365 10.503 10.407 10.407 10.553 10.697 10.511 10.426 10.658   10.705 10.783     10.690  
QCISD(T)         10.313     10.350     10.665 10.461 10.377 10.610   10.680 10.756     10.665 10.754
QCISD(T)=FULL         10.304   10.448       10.656   10.373 10.601 10.763 10.674 10.745 10.817   10.658 10.740
Coupled Cluster CCD   11.117 10.572 11.420 10.570 10.570 10.678 10.606 10.606 10.665 10.771 10.719 10.657 10.777   10.884 10.883     10.864 10.880
CCSD         10.419 10.419 10.550 10.462 10.462 10.576 10.713 10.574 10.493 10.685 10.819 10.756 10.806 10.866   10.739 10.803
CCSD=FULL         10.410         10.562 10.704 10.569 10.488 10.676 10.815 10.748 10.793 10.860   10.730 10.788
CCSD(T)         10.335 10.335 10.477 10.373 10.373 10.522 10.676 10.488 10.402 10.625 10.780 10.703 10.770 10.836   10.688 10.768
CCSD(T)=FULL         176.036           10.668 10.484 10.397 10.617 10.776 10.697 10.758 10.830   10.680 10.754
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 12.034 10.549 11.916 10.486 11.974 11.886     10.248
ROHF                 10.671
density functional BLYP                 10.591
B1B95                 10.691
B3LYP 11.652 11.010 11.573 10.957 11.744 11.594     10.869
B3LYPultrafine                 10.869
B3PW91                 10.816
mPW1PW91                 10.806
M06-2X                 10.882
PBEPBE                 10.622
PBEPBEultrafine                 10.622
PBE1PBE                 10.762
HSEh1PBE                 10.771
TPSSh                 10.742
wB97X-D 11.663 10.966 11.590 10.914 11.791 11.680     10.802
B97D3                 10.562
Moller Plesset perturbation MP2 11.329 10.588 11.296 10.546 11.468 11.310     10.574
MP2=FULL                 10.573
ROMP2                 10.229
B2PLYP                 10.670
B2PLYP=FULL                 10.670
B2PLYP=FULLultrafine                 10.670
Configuration interaction CID                 10.652
CISD                 10.591
Quadratic configuration interaction QCISD                 10.665
QCISD(T)                 10.619
QCISD(T)=FULL                 10.615
Coupled Cluster CCD                 10.754
CCSD                 10.683
CCSD=FULL                 10.681
CCSD(T)                 10.631
CCSD(T)=FULL                 10.627
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.