National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for Br-C


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical AM1 1.9449
5
PM3 1.8884
4
PM6 1.9250
27
composite G2 1.9134
39
G3 1.9136
24
G3B3 1.9449
40
G4 1.9297
32
CBS-Q 1.9016
27

average calculated bond lengths (Å)
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
hartree fock HF 1.9059
28
1.9612
39
1.9138
39
1.9496
39
1.9125
40
1.9130
39
1.9047
32
1.9148
39
1.9133
38
1.8902
37
1.9176
13
1.8999
39
1.9171
39
1.9117
39
1.8869
19
1.9096
35
1.9079
32
1.8857
15
1.7145
1
1.7094
1
ROHF   1.9535
16
1.9003
16
1.9409
16
1.9012
16
1.9007
16
1.8962
16
1.9021
16
1.9019
16
    1.8598
2
1.9043
16
1.8987
16
1.8767
11
1.8811
12
1.8774
12
1.8765
11
  1.7094
1
density functional LSDA 1.9184
39
1.9106
39
1.8971
39
1.9383
39
1.9012
39
1.9008
39
1.8945
39
1.9044
39
1.9045
39
1.8682
35
  1.8807
6
1.9063
39
1.8968
39
  1.8983
35
1.8789
19
    1.6685
1
SVWN   1.9388
21
    1.8986
21
1.8804
6
1.8924
21
1.8826
6
1.8826
6
1.8533
6
  1.8873
33
1.8858
6
1.8740
6
  1.8835
6
1.8730
6
     
BLYP 1.9575
28
1.9962
39
1.9529
39
2.0009
39
1.9403
40
1.9611
39
1.9540
39
1.9661
39
1.9648
38
1.9300
37
  1.9413
6
1.9661
39
1.9589
39
  1.9688
11
      1.7126
1
B1B95 1.9220
38
1.9195
38
1.9065
38
1.9454
38
1.9075
38
1.9081
38
1.9030
39
1.9117
38
1.9116
38
1.8831
37
  1.8923
6
1.9125
38
1.9052
38
  1.9033
34
1.9055
33
    1.6822
1
B3LYP 1.9394
39
1.9729
37
1.9294
39
1.9725
39
1.9348
39
1.9344
39
1.9281
39
1.9381
39
1.9368
38
1.9053
40
  1.9204
39
1.9388
39
1.9318
39
1.9038
15
1.9301
35
1.9314
40
1.9032
15
1.7055
1
1.6984
1
B3LYPultrafine         1.9333
25
              1.9771
3
1.9524
10
  1.9752
3
1.9356
35
     
B3PW91 1.9266
28
1.9603
39
1.9167
39
1.9568
39
1.9200
38
1.9191
39
1.9126
39
1.9224
39
1.9211
38
1.8920
37
  1.9021
6
1.9233
39
1.9163
39
  1.9275
11
1.9326
9
    1.6898
1
mPW1PW91 1.9177
39
1.9548
39
1.9115
39
1.9502
39
1.9139
38
1.9131
39
1.9070
39
1.9164
39
1.9152
38
1.8868
37
  1.8972
6
1.9172
39
1.9107
39
  1.9079
31
1.8931
19
    1.6870
1
M06-2X 1.9250
13
1.9721
13
1.8933
40
1.9616
13
1.9205
28
1.9242
13
1.9177
13
1.9278
13
1.9280
13
1.8984
22
  1.9006
6
1.9279
13
1.9245
22
  1.9103
9
1.9153
17
    1.6920
1
PBEPBE 1.9388
28
1.9736
39
1.9299
39
1.9735
39
1.9346
38
1.9336
39
1.9268
39
1.9383
39
1.9371
38
1.9045
37
1.9498
6
1.9158
6
1.9382
39
1.9313
39
  1.9279
31
1.9179
28
  1.7015
1
1.6959
1
PBEPBEultrafine         1.9437
16
              1.9769
3
1.9687
3
  1.9746
3
1.9690
3
     
PBE1PBE 1.9118
6
1.8961
6
1.8961
6
1.9393
6
1.8925
33
1.8930
6
1.8866
6
1.8953
6
1.8952
6
1.8674
6
  1.8952
6
1.8971
6
1.8882
6
  1.8949
6
1.8878
6
     
HSEh1PBE 1.9315
13
1.9626
28
1.9239
13
1.9671
13
1.9220
28
1.9259
13
1.9155
28
1.9290
13
1.9290
13
1.8975
13
  1.8977
6
1.9297
13
1.9198
28
  1.9113
9
1.9017
8
    1.6864
1
TPSSh         1.9044
37
  1.8986
37
    1.8786
38
      1.9017
37
           
wB97X-D     1.9440
42
  1.9432
42
      1.9473
42
        1.9416
42
    1.9413
42
     
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Moller Plesset perturbation MP2 1.9300
28
1.9819
39
1.9297
39
1.9740
39
1.9521
42
1.9221
39
1.9159
39
1.8998
40
1.9138
38
1.8844
39
  1.8995
39
1.9201
39
1.8966
34
1.7355
3
1.9126
35
1.8964
32
1.7578
2
1.7005
1
1.6884
1
MP2=FULL 1.9298
28
1.9814
39
1.9288
39
1.9723
39
1.9198
39
1.9176
39
1.9113
39
1.9127
39
1.9103
38
1.8651
39
  1.8975
6
1.9180
39
1.8898
34
1.7312
3
1.8967
22
1.8773
27
1.7525
2
1.6981
1
1.6829
1
ROMP2 1.8218
4
1.7923
4
1.7923
4
1.8513
4
1.7739
4
1.7716
4
1.7691
4
1.7682
4
1.7664
4
1.7541
4
  1.8372
2
1.7742
4
1.7564
4
  1.7770
4
       
MP3         1.9303
38
  1.9043
37
                         
MP3=FULL         1.9010
37
  1.8927
36
                         
MP4 1.9234
2
1.9955
38
    1.9359
38
      1.9245
25
    1.9656
3
1.9698
3
1.8998
18
          1.6974
1
MP4=FULL   2.0168
3
    1.9636
3
      1.9612
3
      1.9670
3
    1.9633
3
       
B2PLYP 1.9952
2
2.0025
2
1.9373
2
1.9757
2
1.9377
18
1.9485
2
1.9367
2
1.9489
2
1.9489
2
1.9148
11
    1.9521
2
1.8889
28
  1.9433
2
1.9371
11
     
B2PLYP=FULL   2.0171
2
    1.9596
2
  1.9522
2
                         
B2PLYP=FULLultrafine         1.9421
7
                             
Configuration interaction CID   1.9743
39
1.9212
37
1.9648
37
1.9162
39
    1.9108
36
1.9167
12
                     
CISD   1.9767
39
1.9221
37
1.9674
37
1.9170
38
    1.9119
36
1.9179
12
                     
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Quadratic configuration interaction QCISD 1.9262
2
1.9897
39
1.9350
36
1.9817
37
1.9309
39
1.9293
38
1.9235
38
1.9237
38
1.9210
36
1.8927
37
  1.9079
6
1.9229
31
1.9088
32
  1.9098
20
1.9056
26
  1.7085
1
1.6974
1
QCISD(T)         1.9335
36
      1.9008
1
    1.8620
3
1.9222
21
1.9001
18
  1.9148
6
1.8424
3
     
Coupled Cluster CCD 1.9247
2
1.9840
39
1.9319
36
1.9769
38
1.9280
39
1.9252
37
1.9200
38
1.9201
38
1.9174
36
1.8902
35
  1.9044
6
1.9192
31
1.9002
25
  1.9069
20
1.8839
13
  1.7067
1
1.6959
1
CCSD         1.9295
37
        1.9065
9
    1.9162
21
1.9043
29
    1.9197
9
     
CCSD=FULL         1.9468
12
        1.8860
9
      1.9162
9
    1.9075
9
     
CCSD(T)         1.9328
36
      1.9004
1
    1.8603
3
1.9213
21
1.9075
18
1.8946
2
1.9052
17
1.8797
8
1.8539
1
1.7098
1
 
CCSD(T)=FULL         1.9278
24
            1.8504
2
1.9193
21
1.8662
12
1.8056
1
1.8982
15
1.6976
1
  1.7073
1
1.6932
1
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.9599
39
1.7335
2
1.9596
39
1.7314
2
1.9753
39
1.9592
39
density functional B1B95 1.9771
14
  1.9522
1
  1.9576
1
1.9504
1
B3LYP 1.9924
39
1.7378
2
1.9912
39
1.7356
2
1.9964
39
1.9837
39
Moller Plesset perturbation MP2 1.9926
39
1.7264
2
1.9908
39
1.7232
2
2.0017
39
1.9885
39
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.