National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for Al (Aluminum atom)

Experimental Ionization Energy is 5.98577 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 5.804
PM3 2.951
PM6 5.856
composite G1 5.929
G2MP2 5.881
G2 5.930
G3 5.959
G3B3 5.962
G3MP2 5.938
G4 5.979
CBS-Q 5.915

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 -0.590 5.517 5.593 5.500 5.557 5.557 5.557 5.562 5.562 5.602 5.605 5.605 5.548 5.583 5.597 5.607 5.595 5.598 5.607
ROHF   5.516 5.532 5.500 5.497 5.497 5.498 5.502 5.502         5.491 5.490 5.500 5.496 5.492 5.500
density functional LSDA 0.809 6.489 6.489 6.450 6.455 6.455 6.462 6.456 6.456 6.463 6.457 6.457 6.448 6.460 6.453 6.456 6.466 6.456 6.457
SVWN 0.809 6.470 6.489 6.450 6.455 6.455 6.462 6.456 6.456 6.463 6.457 6.457 6.448 6.460 6.453 6.456 6.466 6.456 6.457
BLYP 0.204 5.871 5.892 5.859 5.863 5.863 5.875 5.861 5.861 5.875 5.869 5.869 5.856 5.872 5.859 5.869 5.886 5.866 5.870
B1B95 0.230 5.907 5.907 5.866 5.879 5.879 5.885 5.872 5.872 5.885 5.884 5.877 5.860 5.877 5.865 5.880 5.885 5.870 5.881
B3LYP 0.345 6.022 6.048 6.010 6.017 6.017 6.024 6.014 6.014 6.030 6.022 6.022 6.007 6.026 6.014 6.022 6.035 6.017 6.023
B3LYPultrafine 0.345 6.022 6.048 6.010 6.017 6.017 6.024 6.014 6.014 6.030 6.022 6.022 6.007 6.026 6.014 6.022 6.035 6.017 6.023
B3PW91 0.431 6.120 6.156 6.097 6.118 6.118 6.122 6.112 6.112 6.132 6.121 6.121 6.102 6.124 6.116 6.125 6.128 6.118 6.126
mPW1PW91 0.398 6.104 6.143 6.088 6.113 6.113 6.116 6.105 6.105 6.126 6.117 6.117 6.095 6.117 6.111 6.123 6.122 6.113 6.123
M06-2X 0.092 5.780 5.773 5.757 5.773 5.773 5.782 5.776 5.776 5.782 5.782 5.782 5.737 5.750 5.749 5.786 5.763 5.757 5.787
PBEPBE 0.341 6.069 6.102 6.054 6.072 6.072 6.079 6.064 6.064 6.083 6.072 6.072 6.059 6.077 6.066 6.075 6.085 6.070 6.076
PBEPBEultrafine 0.341 6.069 6.102 6.054 6.072 6.072 6.079 6.064 6.064 6.083 6.072 6.072 6.059 6.077 6.066 6.075 6.085 6.070 6.076
PBE1PBE 0.328 6.082 6.120 6.065 6.088 6.088 6.092 6.082 6.082 6.103 6.092 6.092 6.073 6.095 6.087 6.096 6.099 6.089 6.097
HSEh1PBE 0.332 6.076 6.114 6.056 6.078 6.078 6.082 6.073 6.073 6.093 6.082 6.082 6.064 6.086 6.077 6.086 6.090 6.079 6.087
TPSSh 0.418 6.140 6.187 6.117 6.151 6.151 6.153 6.144 6.144 6.162     6.126 6.148 6.143 6.159 6.149 6.144 6.161
wB97X-D 0.348 6.029 6.060 5.980 5.993 5.993 5.997 5.989 5.989 6.007     5.979 6.004 5.992 5.998 6.010 5.994 6.000
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
Moller Plesset perturbation MP2 -0.806 5.395 5.681 5.376 5.647 5.647 5.648 5.657 5.657 5.808 5.818 5.818 5.658 5.734 5.817 5.848 5.753 5.823 5.852
MP2=FULL -0.842 5.393 5.673 5.373 5.640 5.640 5.640 5.650 5.650 5.801 5.797 5.797 5.648 5.732 5.813 5.833 5.751 5.818 5.837
MP3 -0.902 5.330 5.716 5.309 5.682 5.682 5.684 5.695 5.695 5.882 5.892 5.892 5.703 5.799 5.895 5.920 5.821 5.900 5.921
MP3=FULL   5.328 5.707 5.306 5.674 5.674 5.674 5.686 5.686 5.873     5.691 5.796 5.887   5.818 5.891  
MP4 -0.939 5.302 5.732 5.281 5.698 5.698 5.700 5.712 5.712 5.913 5.908 5.924 5.724 5.828 5.928 5.951 5.853 5.933 5.952
MP4=FULL -0.973 5.301 5.723 5.279 5.689 5.689 5.690 5.703 5.703 5.905 5.904 5.904 5.712 5.824 5.920 5.935 5.849 5.925 5.936
B2PLYP -0.116 5.735 5.855 5.722 5.823 5.823 5.828 5.823 5.823 5.891 5.888 5.888 5.818 5.861 5.882 5.899 5.874 5.886 5.900
B2PLYP=FULL -0.128 5.735 5.853 5.722 5.821 5.821 5.826 5.822 5.822 5.890     5.816 5.860 5.882   5.873 5.886  
B2PLYP=FULLultrafine -0.040 5.781 5.823 5.769 5.791 5.791 5.795 5.789 5.789 5.812     5.779 5.803 5.798   5.812 5.800  
Configuration interaction CID -0.945 5.292 5.711 5.272 5.677 5.677 5.679 5.689 5.689 5.880 5.890 5.890 5.701 5.805 5.894 5.913 5.830 5.898 5.914
CISD -0.945 5.292 5.722 5.272 5.688 5.688 5.689 5.700 5.700 5.897 5.907 5.907 5.712 5.818 5.911 5.931 5.845 5.916 5.932
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
Quadratic configuration interaction QCISD -0.945 5.292 5.722 5.272 5.688 5.688 5.690 5.700 5.700 5.898 5.908 5.908 5.713 5.818 5.912 5.932 5.846 5.916 5.933
QCISD(T) -0.945 5.295 5.736 5.275 5.702 5.702 5.704 5.715 5.715 5.925 5.938 5.938 5.728 5.836 5.942 5.966 5.866 5.947 5.967
QCISD(T)=FULL         5.694   5.695             5.833 5.935 5.951 5.863 5.940 5.953
QCISD(TQ) -3.530 6.232 13.074 6.013 12.067 11.884 5.283 48.112 48.130 39.405 114.879 113.566 -5.957 10.715 70.965 158.334 14.038 58.713 135.818
QCISD(TQ)=FULL         5.698   5.699             5.840 5.943 5.958 5.870 5.948 5.959
Coupled Cluster CCD -0.945 5.292 5.711 5.272 5.677 5.677 5.679 5.689 5.689 5.880 5.890 5.890 5.701 5.805 5.894 5.913 5.830 5.898 5.914
CCSD   5.292 5.721 5.272 5.687 5.687 5.688 5.699 5.699 5.895 5.905 5.905 5.711 5.816 5.909 5.929 5.843 5.914 5.930
CCSD=FULL -0.976 5.292 5.714 5.271 5.681 5.681 5.682 5.696 5.696 5.891 5.893 5.893 5.704 5.813 5.905 5.917 5.840 5.909 5.918
CCSD(T)   5.295 5.735 5.275 5.701 5.701 5.703 5.714 5.714 5.923 5.936 5.936 5.727 5.835 5.940 5.964 5.865 5.946 5.965
CCSD(T)=FULL -0.978 5.294 5.727 5.273 5.693 5.693 5.418 5.706 5.706 5.917 5.919 5.919 5.716 5.832 5.933 5.949 5.861 5.938 5.951
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

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 5.637 5.718 5.493 5.574 5.674 5.438
density functional LSDA 6.487 6.503 6.327 6.344 6.539 6.390
SVWN 6.487 6.503 6.327 6.344 6.539 6.390
BLYP 5.997 6.026 5.827 5.856 6.054 5.771
B1B95 5.998 6.021 5.816 5.847 6.053 5.793
B3LYP 6.141 6.171 5.970 6.000 6.196 5.929
B3LYPultrafine 6.141 6.171 5.970 6.000 6.196 5.929
B3PW91 6.223 6.258 6.036 6.074 6.287 6.038
mPW1PW91 6.210 6.249 6.029 6.070 6.269 6.022
M06-2X 5.660 5.623 5.375 5.388 5.731 5.704
PBEPBE 6.171 6.207 5.995 6.033 6.231 5.974
PBEPBEultrafine 6.171 6.207 5.995 6.033 6.231 5.974
PBE1PBE 6.180 6.219 6.003 6.044 6.238 5.995
HSEh1PBE 6.176 6.215 5.999 6.040 6.233 5.987
wB97X-D 6.091 6.114 5.895 5.919 6.162 5.904
Moller Plesset perturbation MP2 5.489 5.842 5.361 5.709 5.517 5.319
MP2=FULL 5.489 5.842 5.361 5.709 5.517 5.308
MP3 5.415 5.900 5.294 5.771 5.441 5.258
MP4 5.387 5.928 5.267 5.800 5.413 5.234
MP4=FULL 5.387 5.928 5.267 5.800 5.413 5.226
B2PLYP 5.849 5.994 5.695 5.838 5.892 5.649
Configuration interaction CID 5.384 5.911 5.260 5.776 5.410 5.226
CISD 5.385 5.925 5.261 5.791 5.411 5.224
Quadratic configuration interaction QCISD 5.385 5.926 5.262 5.791 5.411 5.224
QCISD(T) 5.386 5.942 5.265 5.809 5.412 5.228
QCISD(TQ) 5.148 10.521 20.031 6.077 5.129 658.200
Coupled Cluster CCD 5.384 5.911 5.260 5.776 5.410 5.226
CCSD 5.385 5.924 5.262 5.789 5.411 5.224
CCSD=FULL 5.385 5.924 5.262 5.789 5.411 5.223
CCSD(T) 5.386 5.941 5.265 5.808 5.412 5.228
CCSD(T)=FULL 5.386 5.941 5.265 5.808 5.412 5.221
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.