Calculated Ionization Energy for Be (Beryllium atom)
Experimental Ionization Energy is 9.32263 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
6.913
8.078
8.078
7.928
8.066
7.930
8.006
8.046
8.046
7.934
8.047
8.047
7.862
8.079
8.045
8.043
8.075
8.044
8.043
8.044
density functional
LSDA
8.387
9.499
9.499
9.382
9.392
9.392
9.446
9.456
9.456
9.396
9.458
9.458
9.287
9.492
9.456
9.458
9.488
9.456
9.458
BLYP
7.997
9.047
9.047
8.919
8.920
8.920
8.986
8.978
8.978
8.925
8.982
8.982
8.824
9.028
8.977
8.976
9.026
8.977
8.976
B1B95
7.937
8.924
8.924
8.822
8.837
8.837
8.892
8.892
8.892
8.824
8.887
8.893
8.739
8.932
8.898
8.882
8.936
8.892
8.883
B3LYP
8.130
9.179
9.179
9.049
9.049
9.049
9.110
9.113
9.113
9.054
9.116
9.116
8.942
9.161
9.110
9.109
9.158
9.110
9.110
B3LYPultrafine
8.130
9.179
9.179
9.049
9.049
9.049
9.110
9.113
9.113
9.054
9.116
9.116
8.942
9.161
9.110
9.109
9.158
9.110
9.110
B3PW91
8.006
9.053
9.053
8.944
8.951
8.951
8.996
9.002
9.002
8.949
9.002
9.002
8.812
9.042
8.997
9.001
9.038
8.997
9.001
mPW1PW91
7.978
9.021
9.032
8.917
8.912
8.912
8.963
8.972
8.983
8.919
8.984
8.984
8.793
9.020
8.977
8.979
9.016
8.977
8.980
M06-2X
8.144
9.118
9.118
8.999
9.372
8.999
9.064
9.062
9.062
8.988
9.065
9.065
8.910
9.108
9.064
9.057
9.107
9.063
9.057
PBEPBE
7.991
9.044
9.044
8.940
8.948
8.948
9.003
9.002
9.002
8.942
9.004
9.004
8.842
9.043
8.995
8.997
9.040
8.995
8.997
PBEPBEultrafine
7.991
9.044
9.044
8.940
8.948
8.948
9.003
9.002
9.002
8.942
9.004
9.004
8.842
9.043
8.995
8.997
9.040
8.995
8.997
PBE1PBE
7.961
9.018
9.018
8.909
8.916
8.916
8.967
8.977
8.977
8.912
8.978
8.978
8.796
9.015
8.970
8.972
9.012
8.970
8.973
HSEh1PBE
7.957
8.765
9.016
8.905
8.912
8.912
8.962
8.973
8.973
8.908
8.974
8.974
8.791
9.011
8.718
8.968
9.007
8.966
8.968
TPSSh
9.004
9.047
9.001
9.056
wB97X-D
8.887
8.766
8.818
8.830
8.643
8.818
8.837
8.837
B97D3
9.301
9.124
9.182
9.216
9.218
9.007
9.229
9.228
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
7.560
8.689
8.689
8.561
8.646
8.646
8.709
8.772
8.772
8.702
8.807
8.807
8.491
8.776
8.811
8.844
8.776
8.815
8.846
MP2=FULL
7.567
8.697
8.697
8.569
8.650
8.650
8.713
8.785
8.785
8.708
8.822
8.822
8.493
8.782
8.823
8.866
8.782
8.827
8.869
MP3
7.943
8.995
8.995
8.886
8.933
8.932
8.984
9.044
9.044
8.961
9.051
9.051
8.799
9.052
9.053
9.063
9.049
9.054
9.063
MP3=FULL
8.931
8.983
MP4
8.154
9.151
9.150
9.051
9.072
9.071
9.117
9.167
9.167
9.084
9.167
9.167
8.954
9.177
9.168
9.177
9.173
9.169
9.177
MP4=FULL
9.152
9.152
9.053
9.068
9.068
9.114
9.169
9.169
9.084
9.171
9.171
8.951
9.178
9.171
9.187
9.174
9.171
9.187
B2PLYP
8.906
Configuration interaction
CID
8.313
9.266
9.266
9.173
9.188
9.188
9.226
9.270
9.268
9.197
9.270
9.270
9.062
9.278
9.271
9.279
9.274
9.271
9.279
CISD
8.313
9.273
9.273
9.180
9.196
9.196
9.240
9.282
9.280
9.205
9.284
9.284
9.079
9.290
9.284
9.294
9.286
9.285
9.295
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
8.313
9.273
9.273
9.180
9.196
9.196
9.240
9.282
9.280
9.205
9.284
9.284
9.079
9.290
9.284
9.294
9.286
9.285
9.295
QCISD(T)
8.313
9.272
9.272
9.180
9.196
9.196
9.239
9.281
9.280
9.205
9.284
9.284
9.079
9.290
9.284
9.294
9.286
9.285
9.295
Coupled Cluster
CCD
8.313
9.266
9.266
9.173
9.188
9.188
9.226
9.270
9.268
9.197
9.270
9.270
9.062
9.278
9.271
9.279
9.274
9.271
9.279
CCSD
9.272
9.272
9.180
9.196
9.196
9.239
9.281
9.280
9.205
9.284
9.284
9.079
9.290
9.284
9.294
9.286
9.285
9.295
CCSD=FULL
9.270
9.270
9.177
9.188
9.188
9.231
9.271
9.271
9.201
9.277
9.277
9.070
9.289
9.278
9.289
9.285
9.279
9.290
CCSD(T)
9.272
9.272
9.180
9.196
9.196
9.239
9.281
9.280
9.205
9.284
9.284
9.079
9.289
9.284
9.295
9.286
9.284
9.295
CCSD(T)=FULL
9.271
9.271
9.178
9.191
9.191
9.146
9.278
9.278
9.205
9.286
9.286
9.074
9.289
9.284
9.302
9.286
9.285
9.303
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.