XVII
.
C
.1.
Calculated Ionization Energy for F (Fluorine atom)
Experimental Ionization Energy is 17.42282 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
G1
17.392
G2MP2
17.357
G2
17.387
G3
17.388
G3B3
17.402
G3MP2
17.406
CBS-Q
17.469
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
12.599
15.409
15.409
15.643
15.589
15.589
15.755
15.684
15.684
15.526
15.660
15.640
15.654
15.649
15.767
15.674
15.653
ROHF
15.446
15.446
15.636
15.636
15.801
15.746
15.696
15.710
density functional
LSDA
14.507
17.626
17.626
18.159
18.104
18.104
18.521
18.391
18.391
18.030
18.161
18.452
18.519
BLYP
13.799
16.718
16.718
17.278
17.249
17.249
17.748
17.524
17.524
17.177
17.303
17.599
B1B95
14.012
16.803
16.803
17.222
17.178
17.178
17.523
17.377
17.377
17.111
17.236
17.374
17.502
B3LYP
14.068
16.935
16.935
17.419
17.382
17.382
17.783
17.614
17.613
17.313
17.704
17.437
17.658
17.702
17.778
17.740
17.730
B3LYPultrafine
17.382
B3PW91
14.095
16.972
16.972
17.362
17.316
17.316
17.649
17.514
17.514
17.246
17.372
17.531
mPW1PW91
14.056
16.883
16.903
17.273
17.210
17.210
17.542
17.396
17.413
17.158
17.266
17.418
17.562
PBEPBE
13.870
16.799
16.799
17.291
17.256
17.256
17.701
17.496
17.496
17.186
17.313
17.562
17.697
17.667
Moller Plesset perturbation
MP2FC
12.599
16.164
16.164
16.634
16.807
16.807
17.082
16.911
16.911
16.941
16.969
16.785
17.194
17.167
17.312
MP2FU
16.166
16.811
16.811
17.087
16.921
16.921
16.789
17.206
17.171
MP3
16.756
MP4
16.139
16.757
Configuration interaction
CID
16.689
16.753
CISD
16.119
16.690
Quadratic configuration interaction
QCISD
16.140
16.619
16.740
16.740
17.022
16.814
16.704
17.092
QCISD(T)
16.746
16.707
17.133
Coupled Cluster
CCD
16.142
16.142
16.620
16.737
16.737
16.999
16.808
16.707
17.083
CCSD
16.737
16.704
17.089
CCSD(T)
16.746
16.707
17.131
17.115
17.265
CCSD(T)=FULL
16.749
16.710
17.142
17.118
17.275
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
15.753
15.673
15.659
15.641
15.686
15.678
density functional
B3LYP
17.558
17.489
17.502
17.494
17.637
17.619
Moller Plesset perturbation
MP2FC
16.669
16.857
16.681
16.896
16.713
16.713
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.
