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XVII.C.1.

Calculated Ionization Energy for O (Oxygen atom)

Experimental Ionization Energy is 13.61806 eV
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 PM6  
composite G1 13.542
G2MP2 13.466
G2 13.526
G3 13.548
G3B3 13.561
G3MP2 13.525
G4 13.556
CBS-Q 13.581

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 9.812 11.829 11.829 11.952 12.232 12.008 12.037 11.987 11.987 12.018 12.049 12.049 11.969 11.965 12.011 12.018 12.057 12.034 12.025
ROHF 9.812 11.884 11.884 12.020 12.001 12.001 12.015 11.980 11.980 11.980 12.000 12.000 11.946 11.953 11.968 11.965 12.022 11.980 11.968
density functional LSDA 11.742 13.987 13.987 14.380 14.389 14.389 14.581 14.481 14.481 14.369 14.602 14.602 14.516 14.317 14.519 14.552 14.570 14.577 14.575
SVWN 11.742 13.987 13.987 14.380 14.389 14.389 14.581 14.481 14.481 14.369 14.602 14.602 14.516 14.317 14.519 14.552 14.570 14.577 14.575
BLYP 11.441 13.489 13.489 13.905 13.927 13.927 14.154 14.003 14.003 13.893 14.171 14.171 14.083 13.845 14.072 14.121 14.140 14.154 14.154
B1B95 11.346 13.320 13.320 13.618 13.628 13.628 13.764 13.662 13.662 13.607 13.754 13.740 13.669 13.566 13.682 13.699 13.750 13.729 13.716
B3LYP 11.608 13.622 13.622 13.967 13.987 13.987 14.152 14.039 14.039 13.960 14.162 14.162 14.084 13.915 14.087 14.121 14.143 14.144 14.142
B3LYPultrafine 11.608 13.622 13.622 13.968 13.987 13.987 14.152 14.039 14.039 13.960 14.162 14.162 14.084 13.915 14.087 14.121 14.143 14.144 14.142
B3PW91 11.547 13.577 13.577 13.828 13.844 13.844 13.968 13.882 13.882 13.826 13.980 13.980 13.901 13.789 13.918 13.943 13.971 13.963 13.961
mPW1PW91 11.507 13.497 13.516 13.748 13.751 13.751 13.875 13.782 13.799 13.752 13.902 13.902 13.831 13.698 13.827 13.873 13.898 13.890 13.893
M06-2X 11.282 13.396 13.396 13.585 13.591 13.591 13.707 13.637 13.637 13.567 13.715 13.715 13.625 13.512 13.671 13.669 13.694 13.707 13.682
PBEPBE 11.413 13.493 13.493 13.838 13.860 13.860 14.054 13.919 13.919 13.836 14.072 14.072 13.992 13.792 13.990 14.033 14.049 14.064 14.064
PBEPBEultrafine 11.413 13.493 13.493 13.838 13.860 13.860 2.864 13.919 13.919 13.836 14.072 14.072 13.992 13.792 13.990 14.033 14.049 14.064 14.064
PBE1PBE 11.409 13.445 13.445 13.702 13.723 13.723 13.849 13.754 13.754 13.708 13.862 13.862 13.790 13.667 13.804 13.831 13.852 13.853 13.850
HSEh1PBE 11.413 13.477 13.477 13.720 13.742 13.742 13.868 13.777 13.777 13.727 13.883 13.883 13.815 13.683 13.830 13.857 13.868 13.877 13.874
TPSSh         13.802   13.929               13.905        
Moller Plesset perturbation MP2 9.812 12.440 12.440 12.714 12.943 12.943 13.019 12.937 12.937 13.163 13.320 13.320 12.947 12.838 13.249 13.398 13.095 13.336 13.434
MP2=FULL 9.812 12.443 12.443 12.717 12.948 12.948 13.025 12.946 12.946 13.170 13.331 13.331 12.955 12.843 13.260 13.413 13.100 13.348 13.449
ROMP2 9.812 11.884 11.884 12.020 11.995 11.995 12.015 11.980 11.980 11.980 12.000 12.000 11.946 11.953 11.968 11.965 12.022 11.980 11.968
MP3 9.812 12.472 12.472 12.771 12.967 12.967 13.044 12.939 12.939 13.221 13.358 13.358 12.948 12.855 13.286 13.437 13.125 13.374 13.468
MP3=FULL         12.971   13.048                        
MP4 9.812 12.475 12.475 12.785 12.963 12.963 13.052 12.946 12.946 13.237 13.321 13.392 12.960 12.849 13.311 13.473 13.103 13.334 13.507
MP4=FULL 9.812 12.476 12.476 12.787 12.967 12.967 13.057 12.955 12.955 13.244 13.405 13.405 12.968 12.853 13.322 13.488 13.146 13.423 13.523
Configuration interaction CID 9.812 12.465 12.465 12.762 12.907 12.907 12.984 12.887 12.887 13.154 13.283 13.283 12.893 12.804 13.213 13.356 13.059 13.297 13.385
CISD 9.812 12.464 12.464 12.764 12.912 12.912 12.997 12.892 12.892 13.159 13.297 13.297 12.904 12.806 13.222 13.367 13.073 13.311 13.397
Quadratic configuration interaction QCISD 9.812 12.476 12.476 12.784 12.952 12.952 13.043 12.934 12.934 13.212 13.359 13.359 12.950 12.843 13.280 13.432 13.124 13.375 13.464
QCISD(T) 9.812 12.476 12.476 12.787 12.960 12.960 13.057 12.951 12.951 13.238 13.401 13.401 12.971 12.849 13.315 13.479 13.149 13.421 13.515
QCISD(TQ) 9.812 12.475 12.475 12.787 13.528 13.520 13.061 12.951 12.951 13.239 13.400 13.400 12.971 12.851 13.315 13.479 13.151 13.422 13.515
Coupled Cluster CCD 9.812 12.477 12.477 12.782 12.946 12.946 13.026 12.927 12.927 13.207 13.342 13.342 12.936 12.841 13.269 13.419 13.106 13.358 13.449
CCSD   12.476 12.476 12.783 12.950 12.950 13.039 12.933 12.933 13.211 13.356 13.356 12.948 12.842 13.279 13.430 13.120 13.371 13.462
CCSD=FULL   12.477 12.477 12.784 12.954 12.954 13.043 12.942 12.942 13.217 13.367 13.367 12.955 12.846 13.289 13.445 13.123 13.382 13.476
CCSD(T)   12.476 12.476 12.786 12.959 12.959 13.055 12.951 12.951 13.237 13.400 13.400 12.970 12.848 13.314 13.478 13.148 13.419 13.514
CCSD(T)=FULL   12.477 12.477 12.787 12.963 12.963 13.004 12.960 12.960 13.244 13.412 13.412 12.977 12.852 13.325 13.493 13.152 13.430 13.529

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 12.000 12.014 11.876 11.937 11.915 11.905
ROHF 12.045 12.000 11.938 11.931 11.973 11.965
density functional LSDA 14.210 14.193 14.147 14.166 14.454 14.439
SVWN 14.210 14.193 14.147 14.166 14.454 14.439
BLYP 13.977 13.944 13.902 13.918 14.003 13.977
B1B95 13.730 13.707 13.629 13.666 13.636 13.618
B3LYP 14.017 13.987 13.928 13.946 14.034 14.012
B3LYPultrafine 14.017 13.988 13.929 13.947 14.034 14.012
B3PW91 13.894 13.878 13.803 13.828 13.867 13.846
mPW1PW91 13.827 13.812 13.731 13.758 13.791 13.770
M06-2X 13.469 13.454 13.396 13.415 13.629 13.614
PBEPBE 13.892 13.871 13.815 13.837 13.927 13.902
PBEPBEultrafine 13.893 13.871 13.815 13.837 13.927 13.902
PBE1PBE 13.755 13.739 13.661 13.688 13.750 13.730
HSEh1PBE 13.768 13.751 13.675 13.702 13.771 13.751
Moller Plesset perturbation MP2 12.644 12.853 12.630 12.860 12.659 12.656
MP2=FULL 12.644 12.853 12.630 12.860 12.661 12.660
ROMP2 12.045 12.000 11.938 11.931 11.973 11.965
MP3 12.712 12.874 12.691 12.876 12.720 12.717
MP4 12.747 12.885 12.733 12.891 12.751 12.748
MP4=FULL 12.747 12.885 12.733 12.891 12.753 12.751
Configuration interaction CID 12.717 12.820 12.691 12.817 12.717 12.713
CISD 12.732 12.834 12.706 12.830 12.727 12.723
Quadratic configuration interaction QCISD 12.745 12.872 12.727 12.874 12.748 12.744
QCISD(T) 12.757 12.887 12.743 12.896 12.756 12.753
QCISD(TQ) 12.754 13.333 12.739 12.894 12.755 72.450
Coupled Cluster CCD 12.729 12.855 12.709 12.858 12.735 12.732
CCSD 12.740 12.867 12.721 12.870 12.743 12.739
CCSD=FULL 12.740 12.867 12.721 12.870 12.744 12.742
CCSD(T) 12.754 12.886 12.740 12.895 12.754 12.751
CCSD(T)=FULL 12.754 12.886 12.740 12.895 12.756 12.754
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.