Calculated Ionization Energy for Al (Aluminum atom)
Experimental Ionization Energy is 5.98577 eV
differences
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
original data
Ionization Energies in eV
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
daug-cc-pVTZ
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
5.598
ROHF
5.516
5.532
5.500
5.497
5.497
5.498
5.502
5.502
5.501
5.482
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
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
5.866
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
0.091
5.767
5.788
5.759
5.774
5.774
5.783
5.776
5.776
5.783
5.783
5.782
5.736
5.751
5.749
5.786
5.764
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
6.120
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
0.331
6.076
6.115
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
6.188
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
0.349
6.029
6.060
5.979
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
B97D3
5.972
5.971
5.974
5.966
5.971
5.942
5.955
5.959
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
daug-cc-pVTZ
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
ROMP2
-0.806
5.676
5.376
5.643
5.643
5.644
5.652
5.652
5.812
5.823
5.653
5.731
5.823
5.751
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
Configuration interaction
CID
-0.945
5.292
5.711
5.272
5.677
5.677
5.679
5.689
5.689
5.880
5.889
5.890
5.701
5.805
5.893
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
daug-cc-pVTZ
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)=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
5.889
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
daug-cc-pVTZ
Ionization Energies in eV
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.