return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

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 1.8979
22
PM3 1.9480
25
PM6 1.9182
44
composite G2 1.9120
54
G3 1.9133
39
G3B3 1.9453
55
G4 1.9256
48
CBS-Q 1.9005
42

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 Def2TZVPP 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 1.9115
43
1.9628
54
1.9151
54
1.9502
54
1.9087
58
1.9132
54
1.9056
47
1.9147
54
1.9136
53
1.8898
52
1.9028
25
1.9171
55
1.9405
58
1.9173
54
1.9117
54
1.8936
19
1.9112
50
1.9091
47
1.8941
15
1.7145
1
1.7094
1
ROHF   1.9576
18
1.9043
18
1.9444
18
1.9026
18
1.9022
18
1.8971
18
1.9029
18
1.9028
18
  1.8410
3
1.8546
5
1.8393
1
1.9054
18
1.8996
18
1.8878
11
1.8855
14
1.8814
14
1.8876
11
  1.7094
1
density functional LSDA 1.9078
29
1.9069
17
1.8805
29
1.9247
29
1.8882
34
1.8880
34
1.8806
34
1.8920
34
1.8921
34
1.8602
34
1.8740
12
1.8814
18
1.9081
7
1.8948
34
1.8836
34
  1.8906
34
1.8812
28
    1.6685
1
BLYP 1.9643
43
1.9989
54
1.9551
54
2.0034
54
1.9598
56
1.9628
54
1.9550
54
1.9677
54
1.9668
53
1.9306
52
1.9326
12
1.9529
23
1.9706
7
1.9681
54
1.9601
54
  1.9599
28
1.9480
17
    1.7126
1
B1B95 1.9260
53
1.9296
6
1.9088
53
1.9478
53
1.9091
53
1.9096
53
1.9035
54
1.9130
53
1.9130
53
1.8837
52
1.8826
12
1.9013
23
1.9170
7
1.9142
53
1.9066
53
  1.9065
49
1.9065
48
    1.6822
1
B3LYP 1.9434
54
1.9755
52
1.9313
54
1.9745
54
1.9349
56
1.9357
54
1.9287
54
1.9392
54
1.9383
53
1.9059
55
1.9061
12
1.9382
55
1.9630
58
1.9403
54
1.9315
56
1.9125
15
1.9327
50
1.9319
55
1.9118
15
1.7055
1
1.6984
1
B3LYPultrafine   1.9712
17
    1.9356
40
1.9271
17
1.9194
17
1.9297
17
  1.9161
7
1.9061
12
1.9287
17
1.9424
7
1.9386
20
1.9337
27
  1.9343
20
1.9304
51
     
B3PW91 1.9330
43
1.9629
54
1.9187
54
1.9589
54
1.9211
53
1.9204
54
1.9134
54
1.9236
54
1.9227
53
1.8926
52
1.8918
12
1.9109
23
1.9270
7
1.9248
54
1.9173
54
  1.9182
28
1.9157
26
    1.6898
1
mPW1PW91 1.9236
54
1.9575
54
1.9134
54
1.9522
54
1.9149
53
1.9143
54
1.9077
54
1.9176
54
1.9167
53
1.8874
52
1.8864
12
1.9054
23
1.9211
7
1.9186
54
1.9116
54
  1.9111
46
1.9019
34
    1.6870
1
M06-2X 1.9219
30
1.9650
30
1.9316
58
1.9514
30
1.9145
45
1.9130
30
1.9063
30
1.9166
30
1.9166
30
1.8900
39
1.8874
12
1.9070
23
1.9231
7
1.9176
30
1.9152
39
  1.9073
26
1.9088
34
    1.6920
1
PBEPBE 1.9454
43
1.9766
54
1.9323
54
1.9762
54
1.9362
53
1.9355
54
1.9279
54
1.9401
54
1.9392
53
1.9056
52
1.9213
18
1.9268
23
1.9629
58
1.9404
54
1.9328
54
  1.9317
46
1.9238
43
  1.7015
1
1.6959
1
PBEPBEultrafine   1.9732
17
    1.9356
33
1.9279
17
1.9196
17
1.9319
17
  1.9150
7
1.9071
12
1.9307
17
1.9430
7
1.9396
20
1.9306
20
  1.9346
20
1.9294
20
     
PBE1PBE 1.9216
23
1.9326
6
1.9031
23
1.9439
23
1.9130
49
1.9012
23
1.8940
23
1.9038
23
1.9037
23
1.8743
23
1.8847
12
1.9037
23
1.9194
7
1.9056
23
1.8972
23
  1.9019
23
1.8964
23
     
HSEh1PBE 1.9287
30
1.9596
45
1.9146
30
1.9564
30
1.9160
45
1.9147
30
1.9092
45
1.9179
30
1.9178
30
1.8868
30
1.8870
12
1.9062
23
1.9222
7
1.9192
30
1.9133
45
  1.9084
26
1.9018
25
    1.6864
1
TPSSh 1.9407
17
1.9691
17
1.9209
17
1.9632
17
1.9247
53
1.9195
17
1.9181
53
1.9225
17
1.9225
17
1.8967
54
1.8994
12
1.9227
17
1.9350
7
1.9244
17
1.9217
53
1.8888
2
1.9196
17
1.9144
17
1.8879
2
   
wB97X-D 1.9280
17
1.9516
17
1.9482
58
1.9430
17
1.9471
58
1.9057
17
1.9408
58
1.9078
17
1.9506
58
1.8796
17
1.8866
12
1.9515
58
1.9212
7
1.9441
58
1.9450
58
1.8721
2
1.9064
17
1.9425
60
1.8714
2
   
B97D3 1.9443
14
2.0161
55
1.9283
14
1.9797
14
1.9768
55
1.9306
14
1.9709
55
1.9345
14
1.9813
55
1.8973
14
1.9721
58
1.9335
14
1.9539
7
1.9354
14
1.9738
55
1.9006
2
1.9311
14
1.9518
57
1.8995
2
   
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 Def2TZVPP 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 1.9359
43
1.9843
54
1.9313
54
1.9759
54
1.9543
60
1.9236
54
1.9169
54
1.9167
56
1.9154
53
1.8849
54
1.8823
12
1.9170
55
1.9304
58
1.9216
54
1.8975
51
1.8080
4
1.9149
50
1.8975
47
1.8058
4
1.7005
1
1.6884
1
MP2=FULL 1.9358
43
1.9837
54
1.9304
54
1.9742
54
1.9207
54
1.9190
54
1.9122
54
1.9136
54
1.9118
53
1.8657
54
1.8738
12
1.9051
23
1.9086
7
1.9195
54
1.8919
49
1.8037
4
1.9052
37
1.8773
43
1.8004
4
1.6981
1
1.6829
1
ROMP2 1.8563
6
1.7186
1
1.8401
6
1.8935
6
1.8189
6
1.8177
6
1.8119
6
1.8096
6
1.8087
6
1.7886
6
1.8140
3
1.8321
5
1.8015
1
1.8166
6
1.7954
6
  1.8169
6
       
MP3         1.9306
53
  1.9225
53
      1.8878
12
1.9123
17
1.9168
7
1.9183
17
1.8979
17
           
MP3=FULL   1.9798
17
1.9259
17
1.9692
17
1.9208
53
1.9144
17
1.9133
52
1.9091
17
1.9086
17
1.8653
17
1.8807
12
1.9123
17
1.9147
7
1.9165
17
1.8921
17
  1.9062
14
1.8795
14
     
MP4 1.9234
2
1.9980
48
    1.9346
48
      1.9232
35
  1.8585
7
1.9180
15
1.8776
2
1.9238
15
1.8949
29
  1.8949
9
1.8723
9
    1.6974
1
MP4=FULL   1.9970
15
    1.9200
15
      1.9134
15
  1.8512
7
  1.8753
2
1.9216
15
1.8845
12
  1.9175
15
1.8690
10
     
B2PLYP 1.9439
19
1.9770
19
1.9244
19
1.9687
19
1.9298
35
1.9241
19
1.9161
19
1.9234
19
1.9232
19
1.8990
28
1.8972
12
1.9202
17
1.9305
7
1.9265
19
1.9158
44
  1.9219
19
1.9202
28
     
B2PLYP=FULL 1.9379
17
1.9784
19
1.9226
17
1.9674
17
1.9241
19
1.9197
17
1.9164
19
1.9193
17
1.9192
17
1.8829
17
1.8946
12
1.9201
17
1.9297
7
1.9229
17
1.9091
17
  1.9186
17
1.9062
17
     
B2PLYP=FULLultrafine 1.9380
17
1.9738
17
1.9226
17
1.9673
17
1.9265
24
1.9198
17
1.9124
17
1.9194
17
1.9193
17
1.8831
17
1.9074
10
1.9203
17
1.9297
7
1.9229
17
1.9092
17
  1.9188
17
1.9063
17
     
Configuration interaction CID   1.9769
54
1.9232
52
1.9673
52
1.9172
54
    1.9117
51
1.9167
12
  1.8782
12
  1.8939
4
1.9278
7
1.9066
7
           
CISD   1.9794
54
1.9241
52
1.9699
52
1.9181
53
    1.9128
51
1.9179
12
  1.8790
12
  1.9059
7
1.9287
7
1.9070
7
           
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 Def2TZVPP 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
1.9931
54
1.9376
51
1.9852
52
1.9324
54
1.9312
53
1.9248
53
1.9251
53
1.9232
51
1.8933
52
1.8919
12
1.9147
23
1.9195
7
1.9268
46
1.9100
47
  1.9179
35
1.9019
42
  1.7085
1
1.6974
1
QCISD(T)         1.9328
46
    1.9062
12
1.9008
1
  1.8605
7
1.9060
13
1.8815
2
1.9242
31
1.9023
28
  1.9038
15
1.8659
12
     
QCISD(T)=FULL         1.9094
12
  1.9013
12
      1.8403
6
  1.8784
2
1.9109
12
1.8850
12
1.8708
2
1.8943
9
1.8575
8
1.8163
1
   
QCISD(TQ)         1.8573
1
  1.8452
1
      1.8241
1
  1.8246
1
1.8529
1
1.8274
1
1.8204
1
1.8505
1
1.8246
1
     
QCISD(TQ)=FULL                     1.8179
1
          1.8482
1
1.8151
1
     
Coupled Cluster CCD 1.9247
2
1.9867
54
1.9342
51
1.9791
53
1.9289
54
1.9270
52
1.9211
53
1.9212
53
1.9192
51
1.8907
50
1.8881
12
1.9105
23
1.9167
7
1.9228
46
1.9035
40
  1.9146
35
1.8887
29
  1.7067
1
1.6959
1
CCSD         1.9307
52
        1.8914
26
1.8899
12
1.9151
17
1.9183
7
1.9230
36
1.9054
46
1.8679
2
1.9104
14
1.8953
22
1.8654
2
   
CCSD=FULL         1.9293
29
        1.8732
26
1.8938
10
1.9147
17
1.9156
7
1.9186
17
1.9011
26
1.8642
2
1.9080
14
1.8910
23
1.8085
1
   
CCSD(T)         1.9318
46
1.9121
12
1.8913
9
1.9046
12
1.8898
10
1.8606
9
1.8587
7
1.8970
15
1.8793
2
1.9230
31
1.8996
29
1.8838
4
1.9069
24
1.8685
15
1.8643
3
1.7098
1
 
CCSD(T)=FULL         1.9264
34
          1.8519
7
1.8980
14
1.8768
2
1.9209
31
1.8807
22
1.8480
3
1.9015
22
1.8409
8
1.8133
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.9610
54
1.7305
1
1.9607
54
1.7282
1
1.9769
54
1.9595
54
density functional B1B95         1.9771
14
  1.9522
1
  1.9576
1
1.9504
1
B3LYP         1.9951
54
1.7380
1
1.9941
54
1.7352
1
1.9994
54
1.9857
54
wB97X-D         1.9660
17
  1.9652
17
  1.9707
17
1.9553
17
Moller Plesset perturbation MP2         1.9949
54
1.7243
1
1.9932
54
1.7210
1
2.0044
54
1.9897
54
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.