III
.
D
.6.a. (
XVII
.
D
.)
Calculated Electron Affininty for Br (Bromine atom)
Experimental Electron Affinity is 3.363583 ± 0.000044 eV
differences
original data displayed. press to display differences
differences displayed. press to display original data
original data
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical
PM6
composite
G3MP2
3.420
Electron Affinities 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
-2.843
1.523
1.500
2.050
1.933
1.933
2.486
2.309
2.309
1.870
1.959
2.269
2.354
2.496
2.399
2.394
ROHF
1.525
1.598
2.052
2.028
2.028
2.581
2.406
2.406
2.053
2.402
2.593
2.536
density functional
LSDA
-1.251
9.721
3.127
3.578
3.562
3.562
4.311
4.089
4.082
3.557
3.594
4.074
4.280
BLYP
2.084
2.137
2.641
2.597
2.597
3.447
3.146
3.146
2.553
2.628
3.184
B1B95
8.359
2.317
2.766
2.796
2.703
3.344
3.154
3.154
2.672
2.780
3.222
3.451
B3LYP
2.345
2.396
2.888
2.841
3.578
3.335
3.335
2.798
3.390
2.872
3.359
3.470
3.595
3.548
3.543
B3PW91
2.478
2.512
2.988
2.928
2.928
3.548
3.356
3.356
2.879
2.967
3.363
mPW1PW91
-5.024
2.458
2.488
2.964
2.899
2.899
3.521
3.316
3.316
2.849
2.940
3.320
3.544
3.472
M06-2X
2.908
PBEPBE
2.320
2.352
2.841
2.783
2.783
3.533
3.265
3.265
2.732
2.822
3.287
3.549
3.495
Moller Plesset perturbation
MP2FC
-2.843
1.729
2.152
2.301
2.639
2.639
3.261
2.909
2.909
2.740
3.034
2.595
3.224
3.401
3.487
MP2FU
-2.843
1.728
2.152
2.296
2.656
2.656
3.278
2.935
2.935
2.768
2.597
3.220
3.401
3.485
MP3
2.576
MP4
1.748
2.557
2.862
3.305
3.595
B2PLYP
3.407
Configuration interaction
CID
2.495
CISD
2.486
Quadratic configuration interaction
QCISD
1.749
2.026
2.326
2.530
2.530
3.147
2.807
2.807
2.633
2.472
3.083
3.276
3.316
QCISD(T)
2.528
2.471
3.125
Coupled Cluster
CCD
1.749
2.036
2.327
2.541
2.541
3.153
2.814
2.814
2.645
2.482
3.095
3.279
3.327
CCSD
2.531
2.473
3.084
CCSD(T)
2.529
2.472
3.126
3.312
3.395
Electron Affinities in eV
Methods with effective core potentials (
select basis sets
)
CEP-31G
CEP-31G*
CEP-121G
CEP-121G*
LANL2DZ
SDD
hartree fock
HF
2.334
2.334
1.974
2.463
density functional
B3LYP
3.300
3.300
2.903
3.538
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.
