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Calculated Ionization Energy for Br (Bromine atom)

20 09 09 14 00
Experimental Ionization Energy is 11.81381 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 AM1  
PM3  
PM6  
composite G1 11.767
G2MP2 11.671
G2 11.743
G3 11.794
G3B3 11.807
G3MP2 11.791
G4 11.799
CBS-Q 11.877

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 8.495 10.474 10.585 10.793 10.766 10.766 10.820 10.774 10.774 10.748 10.760 10.767 10.803 10.753 10.750 10.826 10.755 10.750 10.818 10.755
ROHF   10.477 10.600 10.799 10.780 10.780 10.834 10.796 10.796   10.780 10.787 10.818 10.772 10.769 10.841 10.772 10.769 10.834 10.772
density functional LSDA 10.341 5.712 12.307 12.524 12.497 12.497 12.564 12.578 12.585 12.451     12.553 12.611   12.650        
BLYP   11.326 11.460 11.659 11.654 11.693 11.771 11.819 11.819 11.642 11.780 11.775 11.712 11.764   11.861 11.770   11.762 11.769
B1B95 9.782 5.581 11.623 11.855 11.758 11.851 11.925 11.863 11.863 11.833 11.850 11.797 11.852 11.786   11.848     11.843 11.787
B3LYP   11.547 11.685 11.872 11.870 11.870 11.963 11.958 11.958 11.857 11.955 11.952 11.922 11.944 11.943 11.991 11.946 11.943 11.986 11.945
B3LYPultrafine   11.547     11.870 11.870 11.963 11.958   11.857 11.956 11.952 11.922 11.944   11.990 11.946   11.986 11.945
B3PW91   11.581 11.706 11.878 11.866 11.866 11.930 11.916 11.916 11.849 11.907 11.912 11.921 11.899   11.956 11.899   11.951 11.899
mPW1PW91 13.045 11.544 11.666 11.838 11.825 11.825 11.893 11.875 11.875 11.808 11.869 11.875 11.879 11.861   11.916 11.863   11.910 11.863
M06-2X 9.710 11.431 11.499 11.745 11.732 11.732 11.803 11.731 11.731 11.702 11.721 11.715 11.751 11.691   11.788 11.692   11.782 11.692
PBEPBE   11.435 11.563 11.743 11.740 11.740 11.833 11.831 11.831 11.722 11.831 11.826 11.796 11.815   11.862 11.820   11.858 11.820
PBEPBEultrafine   11.423     11.739 11.740 11.833 11.831   11.722 11.832 11.826 11.796 11.815   11.862 11.820   11.858 11.820
PBE1PBE 9.729 11.624 11.624 11.800 11.790 11.789 11.858 11.844 11.844 11.771 11.838 11.840 11.841 11.827   11.880 11.829   11.874 11.829
HSEh1PBE 9.722 11.525 11.648 11.812 11.801 11.801 11.870 11.862 11.862 11.784 11.856 11.861 11.856 11.848   11.896 11.850   11.890 11.849
TPSSh 9.678 11.524 11.643 11.804 11.794 11.794 11.859 11.858 11.858 11.775 11.852 11.855 11.852 11.844 11.841 11.887 11.847 11.843 11.881 11.847
wB97X-D 9.767 11.638 11.745 11.882 11.859 11.859 11.922 11.893 11.893 11.852 11.886 11.906 11.932 11.887 11.888 11.967 11.887 11.889 11.961 11.887
B97D3 9.594 11.313 11.469 11.682 11.571 11.583 11.598 11.658 11.758 11.635 11.768 11.700 11.698 11.753 11.754 11.747 11.754 11.755 11.741 11.753
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 8.495 10.668 11.170 11.009 11.361 11.361 11.420 11.299 11.299 11.501 11.574 11.394 11.379 11.613 11.757 11.501 11.662 11.781 11.497 11.663
MP2=FULL 8.494 10.667 11.169 11.004 11.379 11.379 11.439 11.342 11.342 11.537 11.629 11.380 11.380 11.607 11.747 11.500 11.656 11.770 11.496 11.657
ROMP2 8.495 11.164 11.164 11.011 11.362 11.362 11.421 11.299 11.299 11.500 11.574 11.387 11.374 11.605   11.496     11.492 11.655
MP3         11.358   11.357       11.600 11.347 11.351 11.609         11.483 11.658
MP3=FULL   10.690 11.137 11.031 11.361 11.361 11.422 11.279 11.279 11.540 11.608 11.329 11.347 11.596   11.483 11.645   11.478 11.646
MP4   10.697     11.338       11.269   11.614 11.348 11.332 11.631   11.483 11.686   11.479 11.688
MP4=FULL   10.694     11.346       11.293   11.649   11.330 11.623   11.482 11.680   11.477 11.681
B2PLYP 9.278 11.213 11.465 11.541 11.653 11.653 11.731 11.682 11.682 11.689 11.771 11.710 11.690 11.776   11.776 11.795   11.772 11.795
B2PLYP=FULL 9.277 11.212 11.465 11.540 11.659 11.659 11.738 11.696 11.696 11.702 11.790 11.706 11.690 11.774   11.775 11.793   11.771 11.793
B2PLYP=FULLultrafine 9.277 11.212 11.465 11.540 11.659 11.659 11.738 11.696 11.696 11.702 11.790 11.706 11.690 11.774   11.775 11.793   11.771 11.793
Configuration interaction CID   10.693 11.081 11.041 11.295     11.224     11.507   11.290 11.506         11.407 11.545
CISD   10.693 11.078 11.041 11.293     11.221     11.504   11.287 11.503         11.405 11.542
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   10.698 11.116 11.047 11.331 11.331 11.392 11.256 11.256 11.506 11.573 11.330 11.325 11.590   11.462 11.636   11.458 11.637
QCISD(T)         11.333     11.265     11.609 11.343 11.327 11.625   11.480 11.680   11.476 11.682
QCISD(T)=FULL         11.340   11.403       11.636   11.325 11.615 11.779 11.477 11.671 11.801 11.473 11.673
Coupled Cluster CCD   10.698 11.118 11.047 11.332 11.332 11.393 11.259 11.259 11.508 11.575 11.331 11.328 11.592   11.463 11.637   11.458 11.638
CCSD         11.330 11.330 11.392 11.256 11.256 11.506 11.573 11.330 11.325 11.591 11.743 11.462 11.636 11.762 11.457 11.637
CCSD=FULL         11.336         11.521 11.595 11.314 11.322 11.579 11.728 11.458 11.625 11.747 11.453 11.626
CCSD(T)         11.333 11.333 11.396 11.265 11.265 11.537 11.609 11.343 11.326 11.625 11.792 11.479 11.680 11.814 11.475 11.682
CCSD(T)=FULL         11.340           11.636 11.328 11.324 11.615 11.779 11.477 11.671 11.801 11.472 11.673
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 10.749   10.749   10.802 10.827 -20485.661   10.761
ROHF             -20487.739   10.780
density functional LSDA             -20520.854    
BLYP             -20515.361   11.768
B1B95             -20514.816   11.793
B3LYP 11.889   11.889   11.908 11.980 -20514.655   11.948
B3LYPultrafine             -20514.655   11.948
B3PW91             -20517.515   11.907
mPW1PW91             -20514.172   11.869
M06-2X             -20510.341   11.709
PBEPBE             -20518.734   11.821
PBEPBEultrafine             -20518.734   11.821
PBE1PBE             -20512.959   11.835
HSEh1PBE             -20514.820   11.856
TPSSh             -20515.722   11.850
wB97X-D 11.877   11.877   11.950 11.960 -20512.861   11.903
B97D3             -20533.769   11.759
Moller Plesset perturbation MP2 10.936   10.936   10.954 10.997 -20486.434   11.629
MP2=FULL             -20485.439   11.616
ROMP2             -20488.140   11.621
MP3                 11.620
MP3=FULL             -20485.260   11.602
MP4             -20486.180   11.646
MP4=FULL             -20485.205   11.634
B2PLYP             -20502.142   11.784
B2PLYP=FULL             -20501.839   11.781
B2PLYP=FULLultrafine             -20501.839   11.781
Configuration interaction CID             -20486.350   11.504
CISD             -20486.351   11.502
Quadratic configuration interaction QCISD             -20486.806   11.603
QCISD(T)                 11.639
QCISD(T)=FULL             -20486.760   11.625
Coupled Cluster CCD             -20486.798   11.604
CCSD             -20486.801   11.603
CCSD=FULL             -20485.889   11.587
CCSD(T)             -20487.712   11.639
CCSD(T)=FULL             -20486.761   11.625
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.