Calculated Electron Affininty for Cl (Chlorine atom)
Experimental Electron Affinity is 3.612724 ± 0.00003 eV
differences
original data displayed. press to display differences
differences displayed. press to display original data
original data
Electron Affinities in eV
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)
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
cc-pV(T+d)Z
aug-cc-pV(T+d)Z
daug-cc-pVDZ
daug-cc-pVTZ
hartree fock
HF
-1.681
2.096
1.987
2.221
2.123
2.123
2.475
2.476
2.476
2.045
2.401
2.215
1.934
2.156
2.277
2.473
2.381
2.372
2.472
2.380
ROHF
2.100
2.088
2.225
2.225
2.225
2.577
2.579
2.579
2.042
2.308
2.437
2.590
2.538
2.532
density functional
LSDA
0.032
6.872
3.720
3.913
3.931
3.917
4.496
4.475
5.314
3.805
4.109
4.190
5.163
5.075
4.421
4.444
4.422
BLYP
-0.860
2.793
2.740
2.976
2.940
2.940
3.603
3.508
3.508
2.908
3.189
2.710
3.171
3.611
3.575
3.614
3.578
B1B95
-0.454
2.950
3.138
3.103
3.103
3.581
3.547
3.547
3.069
3.550
3.270
2.911
3.248
3.591
3.546
3.540
3.591
3.547
B3LYP
-0.586
3.030
2.976
3.194
3.156
3.156
3.712
3.661
3.661
3.121
3.682
3.364
2.942
3.344
3.510
3.720
3.679
3.674
3.677
3.720
3.679
B3LYPultrafine
3.030
2.976
3.194
3.156
3.156
3.712
3.661
3.661
3.121
3.682
3.682
3.364
2.942
3.344
3.720
3.679
3.720
3.679
B3PW91
-0.450
3.139
3.075
3.264
3.222
3.222
3.676
3.658
3.658
3.179
3.390
3.033
3.362
3.689
3.636
3.689
3.636
mPW1PW91
-0.475
3.108
3.041
3.230
3.184
3.184
3.634
3.604
3.604
3.139
3.341
2.998
3.310
3.651
3.588
3.581
3.651
3.589
M06-2X
-0.431
3.105
3.065
3.240
3.212
3.212
3.666
3.659
3.659
3.180
3.393
2.989
3.374
3.638
3.639
3.638
3.639
PBEPBE
-0.628
3.008
2.943
3.160
3.119
3.119
3.692
3.612
3.612
3.079
3.649
3.318
2.910
3.292
3.702
3.655
3.653
3.704
3.657
PBEPBEultrafine
3.008
3.119
3.119
3.692
3.612
3.649
3.318
2.910
3.292
3.702
3.655
3.704
3.657
PBE1PBE
-0.531
3.011
3.208
3.162
3.162
3.621
3.587
3.587
3.117
3.317
2.971
3.285
3.631
3.574
3.631
3.574
HSEh1PBE
-0.539
3.068
3.002
3.196
3.150
3.150
3.614
3.586
3.586
3.105
3.313
2.960
3.282
3.627
3.569
3.627
3.569
TPSSh
-0.563
3.056
2.987
3.188
3.141
3.141
3.603
3.579
3.579
3.095
3.314
2.948
3.283
3.416
3.615
3.567
3.560
3.616
3.569
wB97X-D
-0.513
3.157
3.103
3.275
3.238
3.238
3.704
3.679
3.679
3.207
3.400
3.060
3.380
3.529
3.735
3.665
3.657
3.735
3.665
B97D3
-0.471
2.967
2.902
3.100
3.057
3.057
3.619
3.559
3.559
3.020
3.584
3.275
2.864
3.249
3.409
3.640
3.589
3.583
3.641
3.592
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
cc-pV(T+d)Z
aug-cc-pV(T+d)Z
daug-cc-pVDZ
daug-cc-pVTZ
Moller Plesset perturbation
MP2
-1.681
2.479
2.528
2.659
2.712
2.712
3.185
3.133
3.133
3.071
3.594
2.899
2.604
3.218
3.531
3.554
3.632
3.721
3.561
3.637
MP2=FULL
-1.681
2.482
2.531
2.660
2.715
2.715
3.187
3.131
3.131
3.078
2.899
2.607
3.220
3.536
3.558
3.635
3.726
3.565
3.640
ROMP2
-0.955
1.536
-0.732
-0.732
-0.405
-0.586
-0.586
-1.927
-1.070
-2.169
-0.797
-2.190
MP3
2.636
3.090
2.802
2.513
3.110
3.449
3.504
MP3=FULL
2.487
2.443
2.673
2.634
2.634
3.088
3.024
3.024
2.973
2.797
2.512
3.103
3.442
3.494
3.447
3.497
MP4
2.493
2.624
3.038
2.792
2.481
3.109
3.448
3.538
3.458
3.543
MP4=FULL
2.492
2.624
3.034
2.481
3.107
3.450
3.538
3.460
3.544
B2PLYP
-0.991
2.796
2.765
2.964
2.946
2.946
3.465
3.413
3.413
3.035
3.136
2.765
3.221
3.591
3.583
3.595
3.586
B2PLYP=FULL
-0.991
2.797
2.766
2.965
2.947
2.947
3.466
3.413
3.413
3.037
3.136
2.766
3.222
3.592
3.584
3.596
3.586
B2PLYP=FULLultrafine
-0.991
2.797
2.766
2.965
2.947
2.947
3.466
3.413
3.413
3.037
3.136
2.766
3.222
3.592
3.584
Configuration interaction
CID
2.478
2.384
2.663
2.567
2.953
3.298
3.308
CISD
2.477
2.381
2.662
2.561
2.952
3.292
3.296
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
cc-pV(T+d)Z
aug-cc-pV(T+d)Z
daug-cc-pVDZ
daug-cc-pVTZ
Quadratic configuration interaction
QCISD
2.496
2.417
2.685
2.603
2.603
3.070
3.001
3.001
2.900
2.764
2.468
3.039
3.384
3.415
3.390
3.418
QCISD(T)
2.614
3.027
2.780
2.468
3.083
3.433
3.506
3.442
3.510
QCISD(T)=FULL
2.613
3.104
2.468
3.081
3.419
3.433
3.505
3.604
3.443
3.509
QCISD(TQ)
2.612
3.100
2.468
3.079
3.413
3.429
3.496
3.594
QCISD(TQ)=FULL
2.612
3.099
2.468
3.076
3.412
3.429
3.494
3.594
Coupled Cluster
CCD
2.497
2.420
2.686
2.610
2.610
3.061
3.003
3.003
2.917
2.770
2.477
3.054
3.362
3.387
3.427
3.522
3.425
3.390
3.430
CCSD
2.603
2.902
2.763
2.468
3.041
3.346
3.381
3.415
3.508
3.386
3.418
CCSD=FULL
2.602
2.903
2.760
2.468
3.038
3.343
3.381
3.413
3.505
3.386
3.415
CCSD(T)
2.614
2.614
3.103
3.026
3.026
2.931
3.467
2.780
2.468
3.084
3.421
3.431
3.506
3.606
3.440
3.510
CCSD(T)=FULL
2.614
2.842
2.776
2.468
3.082
3.420
3.431
3.504
3.605
3.440
3.509
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
cc-pV(T+d)Z
aug-cc-pV(T+d)Z
daug-cc-pVDZ
daug-cc-pVTZ
Electron Affinities 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.