National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
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 1.4377
12
PM3 1.5747
12
PM6 1.5401
15
composite G2 1.6438
15
G3 1.6437
15
G3B3 1.6327
15
G3MP2 1.5619
3
G4 1.6159
15
CBS-Q 1.6414
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 1.6081
15
1.6604
15
1.6615
15
1.6589
15
1.6393
14
1.6497
15
1.6505
15
1.6494
15
1.6500
15
1.6524
15
1.6843
4
1.6527
16
1.6566
15
1.6508
15
1.6364
12
1.6516
14
1.6505
15
1.6363
12
0.8527
2
1.6492
1
1.6709
2
1.9324
2
ROHF 1.4469
1
1.4067
4
1.4067
4
1.3819
4
1.3377
4
1.3377
4
1.3368
4
1.3354
4
1.3354
4
1.5034
1
  1.2807
3
1.3424
4
1.3384
4
1.2830
3
1.3436
4
1.3389
4
1.2828
3
      1.9267
2
density functional LSDA 1.5871
14
1.6087
14
1.6087
14
1.6075
14
1.6042
14
1.6038
14
1.6044
14
1.5964
14
1.5965
14
1.6023
14
  1.5856
11
1.6093
14
1.5965
14
  1.6072
14
1.5778
11
        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
  1.5952
9
1.5993
11
1.5844
11
  1.5966
11
1.5765
10
        1.8666
2
BLYP 1.6208
15
1.6446
15
1.6458
15
1.6448
15
1.5911
18
1.6387
15
1.6387
15
1.6328
15
1.6330
15
1.6373
15
  1.6247
11
1.6442
15
1.6307
15
  1.2613
4
1.6264
7
  0.8431
2
    1.9084
2
B1B95 1.5893
15
1.6319
15
1.6330
15
1.6299
15
1.6138
15
1.6138
15
1.7417
14
1.6191
15
1.6193
15
1.6232
15
  1.6074
11
1.6174
15
1.6183
15
1.5418
4
1.5881
14
1.6041
12
1.5911
3
  1.6288
1
1.6155
1
1.9016
2
B3LYP 1.6006
15
1.6362
15
1.6374
15
1.6363
15
1.6323
14
1.6301
15
1.6301
15
1.6254
15
1.6183
13
1.6294
15
1.6789
3
1.6281
16
1.6357
15
1.6236
15
1.6090
12
1.6277
14
1.6071
14
1.6089
12
0.8420
2
1.6280
1
1.6479
2
1.8924
2
B3LYPultrafine   1.6343
11
    1.6306
15
1.6202
11
1.6203
11
1.6168
11
      1.6151
11
1.6275
11
1.6142
11
  1.6251
11
1.6100
15
  0.8420
2
    1.8924
2
B3PW91 1.5946
13
1.6332
15
1.6344
15
1.6321
15
1.6272
15
1.6263
15
1.6263
15
1.6220
15
1.6143
13
1.6266
15
  1.6107
11
1.6312
15
1.6212
15
  1.2611
4
    0.8432
2
    1.8962
2
mPW1PW91 1.5805
13
1.6314
15
1.6305
13
1.6307
15
1.6249
15
1.6245
15
1.6251
15
1.6206
15
1.6208
15
1.6250
15
  1.6090
11
1.6293
15
1.6131
14
  1.6275
14
1.6035
11
  0.8428
2
    1.8947
2
M06-2X 1.5986
12
1.6307
12
1.5727
15
1.6286
12
1.6293
15
1.6197
12
1.6198
12
1.6161
12
1.6164
12
1.6189
12
  1.6147
12
1.6241
12
1.6146
12
  1.6224
12
1.6086
11
        1.9049
2
PBEPBE 1.5985
13
1.6356
15
1.6351
13
1.6312
13
1.6299
15
1.6294
15
1.6290
15
1.6170
14
1.6238
15
1.6287
15
1.6803
3
1.6130
11
1.6336
15
1.6229
15
1.5855
4
1.6224
12
1.6088
12
1.5853
4
    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 1.5936
12
1.6068
15
1.6277
12
1.6237
12
1.6243
15
1.6138
12
1.6240
15
1.6105
12
1.6106
12
1.6145
12
  1.6096
12
1.6196
12
1.5940
15
  1.6178
12
1.6022
11
        1.8941
2
TPSSh   1.6400
11
1.6416
11
1.6320
11
1.5910
15
1.6236
11
1.5902
15
1.6210
11
  1.5338
8
  1.6206
11
1.6299
11
1.5878
15
  1.6283
11
1.6133
10
        1.9073
2
wB97X-D     1.4366
13
  1.4384
13
      1.4333
13
        1.4339
13
    1.4339
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 1.6054
13
1.6447
15
1.6457
15
1.6451
15
1.5495
18
1.6193
15
1.6208
15
1.5507
18
1.6271
15
1.6150
14
  1.6260
16
1.6397
15
1.6214
15
1.6006
12
1.6333
14
1.6056
12
1.6011
12
0.8450
2
1.6187
1
1.6437
2
1.8709
2
MP2=FULL 1.6047
13
1.6408
14
1.6442
13
1.6410
13
1.6159
15
1.6093
14
1.6103
14
1.6207
15
1.6162
13
1.6033
13
  1.6059
11
1.6314
14
1.5904
13
1.5919
12
1.6291
13
1.5908
11
1.5922
12
0.8378
2
1.6169
1
1.6353
2
1.8661
2
ROMP2 1.2703
4
1.3729
4
1.3729
4
1.3554
4
1.3123
4
1.3123
4
1.3128
4
1.3191
4
1.3191
4
1.3160
4
  1.2463
3
1.3302
4
1.3151
4
  1.3311
4
          1.8695
2
MP3         1.6208
15
  1.5661
14
        1.6057
10
1.6343
11
1.6045
10
              1.8730
2
MP3=FULL         1.5726
15
  1.5747
15
        1.6113
11
1.6319
11
1.6003
11
              1.8682
2
MP4   1.6489
12
    1.6223
15
      1.6227
12
    1.6084
10
1.6372
11
1.6225
14
  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   1.6476
13
1.6486
13
1.6463
13
1.6240
15
    1.6297
14
                          1.8826
2
CISD   1.6498
13
1.6508
13
1.6486
13
1.6243
14
    1.6245
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   1.6539
15
1.6540
13
1.6521
13
1.6257
15
1.6187
13
1.6194
13
1.6336
15
1.6319
14
1.6240
13
  1.6197
11
1.6448
13
1.6219
13
  1.4912
7
1.6148
11
  0.8465
2
  1.6931
1
1.8931
2
QCISD(T)         1.6235
14
    0.8609
2
      1.6185
11
1.6447
13
1.6213
13
  1.6421
12
1.6189
12
      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   1.6487
13
1.6498
13
1.6478
13
1.6208
14
1.6150
13
1.6165
13
1.6298
14
1.6278
13
1.6210
13
  1.6162
11
1.6417
13
1.6193
13
  1.6419
13
1.6137
12
  0.8472
2
1.6278
1
1.6479
2
1.8822
2
CCSD         1.6183
14
        1.6227
7
  1.6189
11
1.6427
12
1.6205
12
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)         1.6235
14
0.8594
2
  0.8610
2
    1.4881
1
1.6178
11
1.6440
13
1.6206
13
1.4543
7
1.6439
13
1.6149
12
1.4544
7
0.8465
2
1.6255
1
1.6451
2
1.8854
2
CCSD(T)=FULL         1.6109
12
            1.6151
11
1.6397
12
1.6061
12
1.4465
7
1.6333
11
1.5995
11
1.4461
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 1.6851
15
1.6721
15
1.6745
15
1.6573
15
1.6708
15
1.6704
15
density functional B1B95 1.7023
4
1.7087
4
       
B3LYP 1.6775
14
1.6674
15
1.6612
15
1.6481
15
1.6519
15
1.6524
15
Moller Plesset perturbation MP2 1.6849
15
1.6521
15
1.6643
15
1.6292
15
1.6662
15
1.6655
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.