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Calculated Ionization Energy for HOCl (hypochlorous acid)

20 09 09 14 00
Experimental Ionization Energy is 11.12 ± 0.01 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
composite G2 11.073
G3 11.082
G3B3 10.973
G4 11.060
CBS-Q 11.087

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 8.686 10.439 10.403 10.702 10.448 10.441 10.519 10.498 10.516 10.243 10.290 10.515 10.496 10.296 10.273 10.504 10.317 10.283 10.484 10.312
density functional BLYP 8.948 10.576 10.370 10.906 10.546 10.550 10.796 10.727 10.743 10.464 10.723 10.793 10.538 10.653   10.802 10.742   10.796 10.737
B1B95 9.521 10.715 10.715 11.300 10.807 10.807 10.962 10.917 10.937 10.710   10.965 10.838 10.826   10.973 10.878      
B3LYP 9.475 11.048 10.777 11.357 10.905 10.907 11.099 11.048 11.066 10.803 10.999 11.105 10.915 10.956 10.973 11.106 11.022 11.000 11.097 11.016
B3LYPultrafine   11.047     10.904 10.906 11.098 11.048   10.802 10.999 11.104 10.913 10.956   11.104 11.021   11.097 11.016
B3PW91 9.537 11.104 10.818 11.378 10.908 10.909 11.059 11.020 11.038 10.802 10.950 11.065 10.941 10.924   11.069 10.970   11.055 10.964
mPW1PW91 9.572 11.131 10.828 11.403 10.908 10.908 11.058 11.014 11.032 10.795 10.938 11.057 10.942 10.909   11.066 10.959   11.051 10.955
M06-2X 9.757 11.343 11.007 11.601 11.073 11.072 11.210 11.198 11.216 10.967 11.115 11.240 11.086 11.110   11.201 11.152     11.146
PBEPBE 9.053 10.709 10.482 11.015 10.628 10.632 10.840 10.777 10.795 10.546 10.761 10.836 10.641 10.700   10.850 10.779   10.840 10.775
PBEPBEultrafine   10.709     10.627 10.631 10.839 10.776   10.545 10.761 10.835 10.639 10.699   10.848 10.779   10.840 10.775
PBE1PBE 9.488 10.776 10.776 11.361 10.864 10.864 11.016 10.971 10.990 10.753 10.900 11.018 10.895 10.868   11.023 10.922   11.009 10.917
HSEh1PBE 9.482 11.074 10.772 11.353 10.860 10.860 11.014 10.972 10.990 10.749 10.900 11.020 10.889 10.870   11.020 10.922   11.007 10.917
TPSSh 9.345 10.956 10.695 11.225 10.779 10.779 10.935 10.901 10.914 10.677 10.836 10.940 10.799 10.800 10.808 10.934 10.854 10.836 10.919 10.850
wB97X-D 9.605 11.182 10.873 11.450 10.953 10.954 11.099 11.050 11.067 10.839 10.971 11.087 10.995 10.944 10.947 11.112 10.984 10.967 11.094 10.977
B97D3 9.283 10.779 10.549 11.055 10.662 10.665 10.854 10.800 10.816 10.575 10.767 10.850 10.682 10.714 10.737 10.866 10.783 10.770 10.854 10.778
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 8.877 11.224 10.647 11.704 10.714 10.737 10.906 10.774 10.843 10.808 10.971 10.964 10.848 10.949 11.057 11.144 11.070 11.109 11.128 11.069
MP2=FULL 8.876 11.225 10.644 11.704 10.704 10.726 10.895 10.769 10.838 10.790 10.967 10.959 10.844 10.940 11.054 11.133 11.055 11.104 11.115 11.050
MP3         10.779   10.929       11.023 10.982 10.916 11.001         11.142 11.099
MP3=FULL   11.143 10.702 11.564 10.765 10.784 10.916 10.818 10.881 10.869 11.009 10.975 10.909 10.991   11.146 11.086   11.126 11.081
MP4   11.115     10.712       10.844   10.972 10.943 10.839 10.948   11.158 11.085   11.143 11.084
MP4=FULL   11.113     10.698       10.836   10.960   10.833 10.932   11.145 11.062   11.128 11.056
B2PLYP 9.226 10.896 10.607 11.199 10.744 10.753 10.936 10.857 10.886 10.734 10.924 10.943 10.781 10.872   11.008 10.960   10.998 10.956
B2PLYP=FULL 9.225 10.895 10.607 11.199 10.742 10.752 10.935 10.856 10.885 10.731 10.922 10.942 10.781 10.871   11.007 10.958   10.996 10.953
B2PLYP=FULLultrafine 9.225 10.895 10.606 11.199 10.741 10.751 10.934 10.855 10.885 10.731 10.922 10.941 10.780 10.870   11.006     10.996 10.953
Configuration interaction CID   11.082 10.656 11.489 10.700     10.755     10.862   10.822 10.854         10.980 10.929
CISD   10.836 10.578 11.201 10.666     10.723     10.834   10.784 10.822         10.952 10.901
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   10.512 10.435 10.837 10.630 10.655 10.808 10.704 10.759 10.814 10.964 10.826 10.729 10.932   11.004 11.039   10.991 11.037
QCISD(T)         10.605     10.682     10.959 10.811 10.707 10.914   11.007 11.040   10.994 11.040
QCISD(T)=FULL         10.596   10.787       10.950   10.705 10.906 11.041 11.000 11.028 11.089 10.986 11.024
Coupled Cluster CCD   11.166 10.710 11.593 10.780 10.797 10.935 10.837 10.895 10.879 11.016 10.991 10.913 10.996   11.150 11.095   11.132 11.092
CCSD         10.651 10.677 10.828 10.727 10.782 10.824 10.972 10.850 10.757 10.942 11.059 11.021 11.045 11.100 11.007 11.043
CCSD=FULL         10.643         10.809 10.962 10.844 10.754 10.935 11.054 11.015 11.034 11.092 10.999 11.030
CCSD(T)         10.607 10.636 10.796 10.687 10.745 10.800 10.965 10.814 10.710 10.922 11.054 11.006 11.047 11.103 10.994 11.045
CCSD(T)=FULL         10.600           10.956 10.809 10.707 10.913 11.048 11.000 11.034 11.095 10.986 11.030
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 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 10.754 10.510 10.740 10.478   10.681     10.267
density functional BLYP                 10.667
B1B95                 10.821
B3LYP 11.462 11.011 11.409 10.981 11.531 11.416     10.957
B3LYPultrafine                 10.957
B3PW91                 10.915
mPW1PW91                 10.901
M06-2X                 11.082
PBEPBE                 10.709
PBEPBEultrafine                 10.709
PBE1PBE                 10.862
HSEh1PBE                 10.865
TPSSh                 10.798
wB97X-D 11.503 11.009 11.462 10.986 11.630 11.539     10.933
B97D3                 10.718
Moller Plesset perturbation MP2 11.770 10.953 11.782 10.928 11.864 11.777     10.941
MP2=FULL                 10.944
MP3                 11.000
MP3=FULL                 10.993
MP4                 10.934
MP4=FULL                 10.927
B2PLYP                 10.880
B2PLYP=FULL                 10.881
B2PLYP=FULLultrafine                 10.880
Configuration interaction CID                 10.846
CISD                 10.816
Quadratic configuration interaction QCISD                 10.936
QCISD(T)                 10.920
QCISD(T)=FULL                 10.917
Coupled Cluster CCD                 10.994
CCSD                 10.945
CCSD=FULL                 10.943
CCSD(T)                 10.927
CCSD(T)=FULL                 10.924
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.