XVII
.
C
.1.
Calculated Ionization Energy for Br (Bromine atom)
Experimental Ionization Energy is 11.81381 eV
differences
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
original data
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical
PM6
composite
G3MP2
11.791
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)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
hartree fock
HF
8.495
10.474
10.585
10.793
10.766
10.766
10.820
10.774
10.774
10.748
10.767
10.803
10.753
10.750
10.826
10.755
10.750
ROHF
10.477
10.600
10.799
10.780
10.780
10.834
10.796
10.796
10.818
10.772
10.841
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
11.693
11.693
11.771
11.819
11.819
11.642
11.712
11.764
B1B95
5.581
11.623
11.855
11.758
11.851
11.925
11.863
11.863
11.833
11.852
11.786
11.848
B3LYP
11.547
11.685
11.872
11.870
11.963
11.958
11.958
11.857
11.952
11.922
11.944
11.942
11.991
11.946
11.943
B3PW91
11.581
11.706
11.878
11.866
11.866
11.930
11.916
11.916
11.849
11.921
11.899
mPW1PW91
13.045
11.544
11.666
11.838
11.825
11.825
11.893
11.875
11.875
11.808
11.879
11.861
11.916
11.863
PBEPBE
11.435
11.563
11.743
11.740
11.740
11.833
11.831
11.831
11.722
11.796
11.815
11.862
11.820
Moller Plesset perturbation
MP2FC
8.495
10.668
11.170
11.009
11.361
11.361
11.420
11.299
11.299
11.501
11.394
11.379
11.613
11.501
11.662
MP2FU
8.494
10.667
11.169
11.004
11.379
11.379
11.439
11.342
11.342
11.537
11.380
11.607
11.500
11.656
MP3
11.358
MP4
10.696
11.321
11.237
11.472
Configuration interaction
CID
11.295
CISD
11.293
Quadratic configuration interaction
QCISD
10.698
11.116
11.047
11.331
11.331
11.392
11.256
11.256
11.506
11.325
11.590
11.462
11.636
QCISD(T)
11.333
11.327
11.625
Coupled Cluster
CCD
10.698
11.118
11.047
11.332
11.332
11.393
11.259
11.259
11.508
11.328
11.592
11.463
11.637
CCSD
11.330
11.325
11.591
CCSD(T)
11.333
11.326
11.625
11.479
11.680
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
10.749
10.749
10.802
10.827
density functional
B3LYP
11.889
11.889
11.908
11.980
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.
