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
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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 1.7074
4
PM3 1.6683
4
PM6 1.7301
12
composite G2 1.7470
10
G3 1.7470
10
G3B3 1.7533
10
G3MP2 1.7520
4
G4 1.7684
12
CBS-Q 1.7518
10

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 1.7687
9
1.7804
10
1.7500
10
1.7869
10
1.7685
12
1.7470
10
1.7465
8
1.7477
10
1.7478
10
1.7484
10
1.7430
10
1.7569
16
1.7533
10
1.7471
10
1.7366
3
1.7555
10
1.7471
10
1.7188
1
1.7449
10
  1.7514
4
ROHF         1.8770
2
                               
density functional LSDA 1.7651
10
1.7528
10
1.7384
10
1.7739
10
1.7367
10
1.7365
10
1.7356
10
1.7311
10
1.7311
10
1.7326
10
  1.7387
4
1.7409
10
1.7285
10
  1.7393
10
         
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 1.7918
9
1.7980
10
1.7699
10
1.8088
10
1.7638
12
1.7683
10
1.7672
10
1.7643
10
1.7643
10
1.7651
10
  1.7730
4
1.7725
10
1.7608
10
  1.7710
10
    1.7649
4
   
B1B95 1.7719
10
1.7717
10
1.7456
10
1.7812
10
1.7408
10
1.7424
10
1.7415
10
1.7395
10
1.7396
10
1.7412
10
  1.7451
4
1.7470
10
1.7371
10
  1.7454
10
         
B3LYP 1.7820
10
1.7826
10
1.7555
10
1.7931
10
1.7538
10
1.7537
10
1.7528
10
1.7504
10
1.7563
4
1.7514
10
1.7438
10
1.7570
16
1.7586
10
1.7478
10
1.7224
1
1.7578
10
1.7389
10
1.7218
1
1.7452
10
  1.7523
4
B3LYPultrafine   1.7855
4
    1.7537
10
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 1.7765
4
1.7768
10
1.7503
10
1.7859
10
1.7471
10
1.7472
10
1.7463
10
1.7439
10
1.7491
4
1.7457
10
  1.7519
4
1.7520
10
1.7425
10
  1.7517
10
    1.7455
4
   
mPW1PW91 1.7686
5
1.7732
10
1.7499
4
1.7823
10
1.7438
10
1.7438
10
1.7430
10
1.7409
10
1.7410
10
1.7428
10
  1.7487
4
1.7486
10
1.7396
10
  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 1.7840
4
1.7862
10
1.7629
4
1.7992
4
1.7561
10
1.7561
10
1.7550
10
1.7524
10
1.7526
10
1.7536
10
1.7458
10
1.7604
4
1.7612
9
1.7503
10
  1.7651
4
1.7466
6
  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
  1.7493
16
  1.7501
16
    1.7494
16
1.7493
16
1.7473
16
    1.7465
16
       
B97D3   1.7761
16
    1.7598
16
      1.7573
16
              1.7529
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 1.7789
4
1.7950
10
1.7513
10
1.8015
10
1.7400
16
1.7359
10
1.7348
10
1.7389
16
1.7364
10
1.7416
10
  1.7423
16
1.7508
10
1.7390
10
1.7119
1
1.7558
10
1.7172
1
1.7124
1
1.7395
12
1.7497
3
1.7399
7
MP2=FULL 1.7787
4
1.7950
10
1.7538
4
1.8034
4
1.7338
10
1.7336
10
1.7325
10
1.7353
10
1.7401
4
1.7374
4
  1.7441
4
1.7488
10
1.7239
4
1.7049
1
1.7538
10
    1.7315
12
1.7474
3
1.7349
7
MP3         1.7384
10
  1.7477
12
          1.7586
4
               
MP3=FULL         1.7466
12
  1.7418
12
        1.7473
4
1.7568
4
1.7415
4
             
MP4         1.7431
10
    1.7223
1
        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   1.7904
4
1.7518
4
1.7982
4
1.7379
10
    1.7383
5
                         
CISD   1.7917
4
1.7523
4
1.7992
4
1.7384
10
    1.7442
4
                         
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   1.8018
10
1.7591
4
1.8095
4
1.7423
10
1.7467
4
1.7407
7
1.7436
10
1.7434
10
1.7513
4
  1.7520
4
1.7576
7
1.7456
8
  1.7665
4
    1.7435
5
  1.7477
4
QCISD(T)         1.7435
7
    1.7256
1
      1.7538
4
1.7637
4
1.7521
4
  1.7687
4
1.7523
4
      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   1.7970
4
1.7564
4
1.8046
4
1.7396
10
1.7438
4
1.7439
4
1.7402
5
1.7453
4
1.7491
4
  1.7490
4
1.7546
7
1.7478
4
  1.7635
4
    1.7455
4
  1.7453
4
CCSD         1.7411
10
    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
1.7590
8
1.7469
8
  1.7643
8
1.7428
4
  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 1.8010
10
1.7588
10
1.8008
10
1.7565
10
1.7891
10
1.7989
10
density functional B1B95 1.8059
10
1.7634
10
       
B3LYP 1.8171
10
1.7717
10
1.8145
10
1.7681
10
1.7979
10
1.8026
10
Moller Plesset perturbation MP2 1.8220
10
1.7550
10
1.8190
10
1.7501
10
1.8047
10
1.8168
10
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.