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 Cl-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 1.6706
6
PM3 1.6683
4
PM6 1.7301
12
composite G2 1.7686
12
G3 1.7686
12
G3B3 1.7669
12
G3MP2 1.7520
4
G4 1.7684
12
CBS-Q 1.7721
12

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
hartree fock HF 1.7917
11
1.8161
12
1.7799
12
1.8282
12
1.7685
12
1.7686
12
1.7545
10
1.7617
12
1.7618
12
1.7648
12
1.7430
10
1.7569
16
1.7663
12
1.7549
12
1.7545
5
1.7633
12
1.7519
12
1.7533
3
1.7449
10
  1.7514
4
ROHF         1.8770
2
                               
density functional LSDA 1.7823
12
1.7621
12
1.7502
12
1.7912
12
1.7454
12
1.7453
12
1.7356
12
1.7361
12
1.7362
12
1.7385
12
  1.7387
4
1.7462
12
1.7301
12
  1.7387
12
1.7136
2
       
SVWN   1.7796
12
    1.7453
12
1.7403
4
1.7355
12
1.7357
4
1.7357
4
1.7361
4
  1.7347
12
1.7455
4
1.7337
4
  1.7439
4
         
BLYP 1.8147
11
1.8203
12
1.7872
12
1.8322
12
1.7638
12
1.7826
12
1.7700
12
1.7745
12
1.7745
12
1.7763
12
  1.7730
4
1.7817
12
1.7659
12
  1.7710
10
    1.7649
4
   
B1B95 1.7918
12
1.7839
12
1.7621
12
1.8037
12
1.7533
12
1.7547
12
1.7438
12
1.7478
12
1.7479
12
1.7504
12
  1.7451
4
1.7549
12
1.7414
12
  1.7472
12
1.7349
2
       
B3LYP 1.8017
12
1.8056
12
1.7726
12
1.8170
12
1.7405
11
1.7672
12
1.7556
12
1.7598
12
1.7730
6
1.7618
12
1.7438
10
1.7570
16
1.7671
12
1.7523
12
1.7494
3
1.7598
12
1.7402
12
1.7337
3
1.7452
10
  1.7523
4
B3LYPultrafine   1.7855
4
    1.7672
12
1.7587
4
1.7589
4
1.7564
4
      1.7587
4
1.7645
4
1.7500
9
  1.7637
4
1.7621
12
  1.7516
4
   
B3PW91 1.8143
6
1.7982
12
1.7657
12
1.8075
12
1.7585
12
1.7586
12
1.7486
12
1.7514
12
1.7625
6
1.7542
12
  1.7519
4
1.7593
12
1.7461
12
  1.7517
10
    1.7455
4
   
mPW1PW91 1.8018
7
1.7946
12
1.7795
6
1.8038
12
1.7550
12
1.7550
12
1.7453
12
1.7482
12
1.7483
12
1.7511
12
  1.7487
4
1.7558
12
1.7431
12
  1.7487
10
    1.7426
4
   
M06-2X 1.7678
4
1.7721
4
1.7531
12
1.7832
4
1.7593
12
1.7488
4
1.7489
4
1.7463
4
1.7463
4
1.7479
4
  1.7487
4
1.7542
4
1.7458
4
  1.7545
4
         
PBEPBE 1.8213
6
1.8060
12
1.7906
6
1.8379
6
1.7672
12
1.7672
12
1.7567
12
1.7598
12
1.7600
12
1.7620
12
1.7458
10
1.7604
4
1.7688
11
1.7537
12
1.6072
1
1.7651
4
1.7466
6
1.6073
1
1.7323
1
  1.7540
4
PBEPBEultrafine   1.7891
4
    1.7557
10
1.7606
4
1.7608
4
1.7579
4
      1.7604
4
1.7658
4
1.7563
4
  1.7651
4
         
PBE1PBE 1.7711
4
1.7494
4
1.7494
4
1.7841
4
1.7540
12
1.7472
4
1.7474
4
1.7454
4
1.7454
4
1.7460
4
  1.7478
4
1.7528
4
1.7445
4
  1.7529
4
         
HSEh1PBE 1.7720
4
1.7699
12
1.7502
4
1.7853
4
1.7553
12
1.7481
4
1.7453
12
1.7463
4
1.7463
4
1.7468
4
  1.7487
4
1.7538
4
1.7281
12
  1.7538
4
         
TPSSh   1.7876
4
1.7600
4
1.7957
4
1.7560
12
1.7566
4
1.7521
12
1.7545
4
  1.7537
12
  1.7574
4
1.7625
4
1.7498
12
  1.7625
4
         
wB97X-D     1.7552
16
  1.7525
16
      1.7501
16
        1.7473
16
    1.7465
16
       
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
Moller Plesset perturbation MP2 1.8171
6
1.8233
12
1.7706
12
1.8330
12
1.7400
16
1.7457
12
1.7345
12
1.7389
16
1.7420
12
1.7499
12
  1.7423
16
1.7572
12
1.7421
12
1.6539
2
1.7586
12
1.7322
3
1.6542
2
1.7395
12
1.7497
3
1.7399
7
MP2=FULL 1.8170
6
1.8233
12
1.7914
6
1.8658
6
1.7434
12
1.7433
12
1.7321
12
1.7406
12
1.7492
6
1.7518
6
  1.7441
4
1.7552
12
1.7314
6
1.6478
2
1.7538
10
  1.5906
1
1.7315
12
1.7474
3
1.7349
7
MP3         1.7482
12
  1.7477
12
          1.7586
4
               
MP3=FULL         1.7466
12
  1.7418
12
        1.7473
4
1.7568
4
1.7415
4
             
MP4   1.9794
2
    1.7534
12
    1.7223
1
1.7814
2
      1.7636
4
1.7508
6
             
MP4=FULL         1.7458
4
              1.7617
4
               
B2PLYP 1.7798
4
1.7883
4
1.7560
4
1.7976
4
1.7586
12
1.7510
4
1.7512
4
1.7503
4
1.7503
4
1.7518
4
  1.7532
4
1.7602
4
1.7481
12
  1.7618
4
        1.7479
4
B2PLYP=FULL 1.7797
4
1.7882
4
1.7559
4
1.7975
4
1.7503
4
1.7503
4
1.7505
4
1.7499
4
1.7499
4
1.7493
4
  1.7528
4
1.7596
4
1.7483
4
  1.7611
4
        1.7464
4
B2PLYP=FULLultrafine         1.7469
9
                               
Configuration interaction CID   1.8546
6
1.7965
6
1.8722
6
1.7495
12
    1.7505
7
                         
CISD   1.8562
6
1.7974
6
1.8733
6
1.7503
12
    1.7573
6
                         
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
Quadratic configuration interaction QCISD   1.8330
12
1.8031
6
1.8817
6
1.7537
12
1.7682
6
1.7420
9
1.7506
12
1.7505
12
1.7699
6
  1.7520
4
1.7683
9
1.7508
10
  1.7665
4
    1.7435
5
  1.7477
4
QCISD(T)         1.7583
9
    1.7256
1
      1.7538
4
1.7780
6
1.7589
6
  1.7755
6
1.7533
6
      1.7493
4
QCISD(T)=FULL         1.7461
4
  1.7462
4
          1.7618
4
1.7455
4
  1.7665
4
        1.7440
4
Coupled Cluster CCD   1.8591
6
1.7996
6
1.8768
6
1.7505
12
1.7644
6
1.7434
6
1.7515
7
1.7568
6
1.7670
6
  1.7490
4
1.7646
9
1.7544
6
  1.7707
6
1.7513
2
  1.7455
4
  1.7453
4
CCSD         1.7525
12
    1.7222
1
      1.7506
4
1.7607
4
1.7491
4
  1.7651
4
1.7489
4
       
CCSD=FULL         1.7433
4
            1.7494
4
1.7587
4
1.7427
4
  1.7630
4
         
CCSD(T)   1.8350
1
    1.7428
7
1.7359
3
1.7189
1
1.7243
1
1.7243
1
  1.7236
1
1.7531
4
1.7682
10
1.7518
10
  1.7691
10
1.7467
6
  1.7446
5
1.7566
3
1.7466
7
CCSD(T)=FULL         1.7454
4
            1.7518
4
1.7590
7
1.7430
7
  1.7609
3
1.7387
3
  1.7419
4
1.7544
3
1.7422
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ 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 1.8280
12
1.7706
12
1.8275
12
1.7673
12
1.8162
12
1.8253
12
density functional B1B95 1.8059
10
1.7634
10
       
B3LYP 1.8354
12
1.7817
12
1.8321
12
1.7771
12
1.8166
12
1.8210
12
Moller Plesset perturbation MP2 1.8415
12
1.7615
12
1.8376
12
1.7555
12
1.8242
12
1.8360
12
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.