National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for B-B


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 1.4436
11
PM3 1.5843
11
PM6 1.5347
16
composite G2 1.6320
15
G3 1.6320
15
G3B3 1.6210
15
G3MP2 1.5619
3
G4 1.6058
16
CBS-Q 1.6289
14

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(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.6017
15
1.6483
15
1.6494
15
1.6472
15
1.6270
15
1.6388
15
1.6398
15
1.6385
15
1.6391
15
1.6415
15
1.6843
4
1.6412
17
1.6458
15
1.6399
15
1.6231
12
1.6402
14
1.6399
15
1.6231
12
0.8527
2
1.6492
1
1.6709
2
1.9324
2
ROHF   1.3707
3
1.3707
3
1.3374
3
1.2817
3
1.2817
3
1.2798
3
1.2792
3
1.2792
3
    1.2807
3
1.2848
3
1.2836
3
1.2830
3
1.2865
3
1.2844
3
1.2828
3
      1.9267
2
density functional LSDA 1.5772
15
1.5992
15
1.5992
15
1.5984
15
1.5948
15
1.5945
15
1.5951
15
1.5871
15
1.5872
15
1.5929
15
  1.5856
11
1.6005
15
1.5871
15
  1.5983
15
1.5676
12
        1.8666
2
SVWN   1.6112
14
    1.6056
14
1.5922
11
1.6054
14
1.5860
11
1.5862
11
1.5913
11
  1.5815
10
1.5993
11
1.5844
11
  1.5966
11
1.5765
10
        1.8666
2
BLYP 1.6126
15
1.6321
15
1.6333
15
1.6327
15
1.5911
18
1.6273
15
1.6276
15
1.6217
15
1.6218
15
1.6258
15
  1.6247
11
1.6332
15
1.6197
15
  1.2613
4
1.6264
7
  0.8431
2
    1.9084
2
B1B95 1.5819
15
1.6195
15
1.6206
15
1.6180
15
1.6025
15
1.6025
15
1.7300
14
1.6081
15
1.6083
15
1.6121
15
  1.6074
11
1.6066
15
1.6074
15
1.5170
2
1.5766
14
1.5906
12
1.6403
1
  1.6288
1
1.6155
1
1.9016
2
B3LYP 1.5929
15
1.6241
15
1.6252
15
1.6245
15
1.6278
14
1.6190
15
1.6192
15
1.6145
15
1.6057
13
1.6183
15
1.6789
3
1.6181
17
1.6250
15
1.6127
15
1.5955
12
1.6162
14
1.5956
14
1.5955
12
0.8420
2
1.6280
1
1.6479
2
1.8924
2
B3LYPultrafine   1.6343
11
    1.6194
15
1.6202
11
1.6203
11
1.6168
11
      1.6151
11
1.6275
11
1.6142
11
  1.6251
11
1.6004
16
  0.8420
2
    1.8924
2
B3PW91 1.5858
13
1.6208
15
1.6219
15
1.6201
15
1.6157
15
1.6149
15
1.6154
15
1.6109
15
1.6016
13
1.6154
15
  1.6107
11
1.6203
15
1.6102
15
  1.2611
4
    0.8432
2
    1.8962
2
mPW1PW91 1.5718
13
1.6190
15
1.6162
13
1.6187
15
1.6135
15
1.6132
15
1.6141
15
1.6096
15
1.6098
15
1.6138
15
  1.6090
11
1.6184
15
1.6014
14
  1.6173
15
1.5913
12
  0.8428
2
    1.8947
2
M06-2X 1.5862
13
1.6181
13
1.5657
16
1.6166
13
1.6190
16
1.6079
13
1.6081
13
1.6043
13
1.6046
13
1.6069
13
  1.6147
12
1.6129
13
1.6027
13
  1.6112
13
1.5962
12
        1.9049
2
PBEPBE 1.5893
13
1.6229
15
1.6205
13
1.6171
13
1.6183
15
1.6178
15
1.6179
15
1.6050
14
1.6126
15
1.6172
15
1.6803
3
1.6130
11
1.6225
15
1.6119
15
1.5908
2
1.6117
13
1.5980
13
1.5907
2
    1.6857
1
1.9038
2
PBEPBEultrafine   1.6316
11
    1.6285
13
1.6180
11
1.6181
11
1.6138
11
      1.6129
11
1.6240
11
1.6122
11
  1.6218
11
1.6051
10
        1.9038
2
PBE1PBE 1.5907
11
1.6274
11
1.6274
11
1.6225
11
1.6242
15
1.6117
11
1.6113
11
1.6085
11
1.6089
11
1.6124
11
  1.6078
11
1.6174
11
1.6075
11
  1.6157
11
1.5998
10
        1.8945
2
HSEh1PBE 1.5816
13
1.5981
16
1.6154
13
1.6120
13
1.6142
16
1.6023
13
1.6141
16
1.5991
13
1.5992
13
1.6028
13
  1.6096
12
1.6087
13
1.5856
16
  1.6068
13
1.5903
12
        1.8941
2
TPSSh   1.6400
11
1.6416
11
1.6320
11
1.5830
16
1.6236
11
1.5825
16
1.6210
11
  1.5258
9
  1.6206
11
1.6299
11
1.5798
16
  1.6283
11
1.6133
10
        1.9073
2
wB97X-D     1.4380
14
  1.4398
14
  1.4406
14
  1.4348
14
    1.4359
14
1.4406
14
1.4353
14
    1.4353
14
         
B97D3   1.5690
13
    1.5736
13
      1.5702
13
              1.5709
13
         
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(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.5968
13
1.6331
15
1.6341
15
1.6339
15
1.5448
19
1.6088
15
1.6102
15
1.5462
19
1.6163
15
1.6034
14
  1.6166
17
1.6291
15
1.6107
15
1.5872
12
1.6219
14
1.5920
12
1.5876
12
0.8450
2
1.6187
1
1.6437
2
1.8709
2
MP2=FULL 1.5962
13
1.6283
14
1.6307
13
1.6281
13
1.6051
15
1.5980
14
1.5989
14
1.6097
15
1.6037
13
1.5908
13
  1.6059
11
1.6201
14
1.5782
13
1.5788
12
1.6191
14
1.5798
12
1.5788
12
0.8378
2
1.6169
1
1.6353
2
1.8661
2
ROMP2 1.1995
3
1.3163
3
1.3163
3
1.2921
3
1.2420
3
1.2420
3
1.2419
3
1.2494
3
1.2494
3
1.2474
3
  1.2463
3
1.2587
3
1.2462
3
  1.2599
3
          1.8695
2
MP3         1.6099
15
  1.5592
15
        1.6057
10
1.6343
11
1.6045
10
              1.8730
2
MP3=FULL         1.5653
16
  1.5677
16
        1.6113
11
1.6319
11
1.6003
11
              1.8682
2
MP4   1.6340
12
    1.6112
15
      1.6084
12
    1.6084
10
1.6372
11
1.6123
15
  1.6303
10
1.6070
10
        1.8777
2
MP4=FULL   1.6460
10
    1.6053
11
      1.6128
10
      1.6346
11
1.5942
10
  1.6273
10
1.5939
10
        1.8726
2
B2PLYP 1.6049
11
1.6356
11
1.6371
11
1.6331
11
1.6172
13
1.6142
11
1.6146
11
1.6144
11
1.6159
11
1.6161
11
  1.6125
11
1.6267
11
1.5553
14
  1.6250
11
1.6049
10
      1.6849
1
1.8833
2
B2PLYP=FULL 1.6047
11
1.6355
11
1.6369
11
1.6329
11
1.6132
11
1.6132
11
1.6136
11
1.6134
11
1.6149
11
1.6127
11
  1.6117
11
1.6259
11
1.6082
11
  1.6240
11
1.6010
10
      1.6809
1
1.8819
2
B2PLYP=FULLultrafine         0.8447
2
                                 
Configuration interaction CID   1.6342
13
1.6352
13
1.6333
13
1.6130
15
    1.6175
14
                          1.8826
2
CISD   1.6360
13
1.6370
13
1.6352
13
1.6124
14
    1.6113
13
                          1.8890
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.6419
15
1.6401
13
1.6387
13
1.6145
15
1.6061
13
1.6071
13
1.6221
15
1.6197
14
1.6110
13
  1.6197
11
1.6319
13
1.6091
13
  1.4914
8
1.6024
12
  0.8465
2
  1.6931
1
1.8931
2
QCISD(T)         1.6115
14
    0.8609
2
      1.6185
11
1.6318
13
1.6083
13
  1.6400
11
1.6172
11
      1.6922
1
1.8868
2
QCISD(T)=FULL         1.6092
10
  1.6114
10
          1.6381
10
1.6055
10
1.3206
4
1.6375
10
1.5974
9
1.3204
4
    1.6789
1
 
QCISD(TQ)         1.3549
4
  1.2574
3
          1.3810
4
1.3627
4
1.2615
3
1.2857
3
1.3631
4
1.2620
3
       
QCISD(TQ)=FULL         1.3227
4
  1.3243
4
          1.3494
4
1.2208
3
1.3198
4
1.3517
4
1.3156
4
1.3195
4
       
Coupled Cluster CCD   1.6354
13
1.6366
13
1.6350
13
1.6092
14
1.6028
13
1.6040
13
1.6178
14
1.6150
13
1.6083
13
  1.6162
11
1.6291
13
1.6066
13
  1.6289
13
1.5996
12
  0.8472
2
1.6278
1
1.6479
2
1.8822
2
CCSD         1.6065
14
        1.6227
7
  1.6189
11
1.6313
13
1.6085
13
1.3836
5
1.6395
11
1.4394
6
1.3838
5
      1.8921
2
CCSD=FULL         1.6087
11
        1.6091
7
  1.6164
11
1.6372
11
1.4265
6
1.3764
5
1.6365
11
1.3724
5
1.3760
5
      1.8871
2
CCSD(T)         1.6131
15
0.8594
2
  0.8610
2
    1.4881
1
1.6178
11
1.6312
13
1.6077
13
1.4307
7
1.6311
13
1.6010
12
1.4309
7
0.8465
2
1.6255
1
1.6451
2
1.8854
2
CCSD(T)=FULL         1.5996
13
            1.6151
11
1.6287
13
1.5949
13
1.4233
7
1.6219
12
1.5879
12
1.4231
7
0.8389
2
1.6236
1
1.6364
2
1.8800
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

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 1.6735
15
1.6610
15
1.6622
15
1.6459
15
1.6588
15
1.6583
15
density functional B1B95 1.7023
4
1.7087
4
       
B3LYP 1.6646
14
1.6558
15
1.6487
15
1.6364
15
1.6396
15
1.6401
15
Moller Plesset perturbation MP2 1.6737
15
1.6413
15
1.6523
15
1.6178
15
1.6543
15
1.6536
15
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.