National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for B-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 1.3356
10
PM3 1.6356
8
PM6 1.3895
10
composite G2 1.4711
10
G3 1.4711
10
G3B3 1.4620
10
G4 1.4581
9
CBS-Q 1.4743
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.4560
10
1.4725
10
1.4725
10
1.4706
10
1.4779
10
1.4773
10
1.4792
10
1.4739
10
1.4736
10
1.4773
10
1.4722
10
1.4837
10
1.4729
10
1.4710
10
1.4839
10
1.4736
10
1.4715
10
ROHF 1.3318
1
1.4293
2
1.4293
2
1.4293
2
1.4128
2
1.4128
2
1.4160
2
1.4105
2
1.4105
2
1.3890
1
1.4280
1
1.4204
2
1.4111
2
1.4091
2
1.4214
2
1.4119
2
1.4103
2
density functional LSDA 1.4467
9
1.4626
9
1.4626
9
1.4622
9
1.4555
9
1.4550
9
1.4563
9
1.4481
9
1.4478
9
1.4523
9
1.4450
5
1.4602
9
1.4473
9
1.4535
2
1.4580
9
1.4475
9
1.4543
2
SVWN   1.4589
10
    1.4499
6
1.4521
5
1.4516
10
1.4454
5
1.4449
5
1.4481
5
1.4406
5
1.4557
5
1.4443
5
  1.4523
5
1.4442
5
 
BLYP 1.4618
10
1.4760
10
1.4760
10
1.4761
10
1.4486
10
1.4758
10
1.4773
10
1.4701
10
1.4698
10
1.4728
10
1.4658
5
1.4802
10
1.4681
10
  1.4620
4
1.4565
4
 
B1B95 1.4461
10
1.4647
10
1.4647
10
1.4641
10
1.4561
10
1.4561
10
1.4543
9
1.4516
10
1.4513
10
1.4537
10
1.4553
5
1.4603
10
1.4504
10
1.4435
5
1.4590
10
1.4545
10
1.4519
5
B3LYP 1.4522
10
1.4707
10
1.4707
10
1.4706
10
1.4651
9
1.4613
10
1.4631
10
1.4567
10
1.4563
10
1.4588
10
1.4553
10
1.4662
10
1.4549
10
1.4535
10
1.4648
10
1.4554
10
1.4541
10
B3LYPultrafine   1.4565
4
    1.4618
10
1.4582
4
1.4598
4
1.4537
4
    1.4529
4
1.4680
5
1.4583
5
  1.4649
5
1.4631
9
 
B3PW91 1.4480
10
1.4703
10
1.4703
10
1.4647
10
1.4611
10
1.4606
10
1.4618
10
1.4559
10
1.4556
10
1.4585
10
1.4566
5
1.4650
10
1.4546
10
  1.4554
4
1.4502
4
 
mPW1PW91 1.4449
10
1.4634
10
1.4634
10
1.4627
10
1.4593
10
1.4588
10
1.4600
10
1.4544
10
1.4541
10
1.4569
10
1.4552
5
1.4633
10
1.4491
10
  1.4612
5
1.4550
5
 
M06-2X 1.4566
5
1.4682
5
1.4407
10
1.4658
5
1.4620
10
1.4663
5
1.4672
5
1.4615
5
1.4609
5
1.4618
5
1.4602
5
1.4687
5
1.4597
5
  1.4662
5
1.4596
5
 
PBEPBE 1.4562
10
1.4741
10
1.4741
10
1.4734
10
1.4740
10
1.4735
10
1.4745
10
1.4703
10
1.4701
10
1.4733
10
1.4620
5
1.4770
10
1.4690
10
1.4750
5
1.4693
7
1.4618
7
1.4761
5
PBEPBEultrafine   1.4584
4
    1.4693
5
1.4587
4
1.4600
4
1.4539
4
    1.4532
4
1.4706
5
1.4614
5
  1.4676
5
1.4615
5
 
PBE1PBE 1.4535
5
1.4657
5
1.4657
5
1.4630
5
1.4598
10
1.4629
5
1.4624
5
1.4570
5
1.4564
5
1.4584
5
1.4557
5
1.4641
5
1.4557
5
  1.4616
5
1.4557
5
 
HSEh1PBE 1.4541
5
1.4643
9
1.4653
5
1.4629
5
1.4597
10
1.4617
5
1.4649
9
1.4569
5
1.4563
5
1.4582
5
1.4555
5
1.4641
5
1.4509
9
  1.4615
5
1.4554
5
 
TPSSh 1.3604
1
1.4607
4
1.4607
4
1.4581
4
1.4464
10
1.4623
4
1.4466
10
1.4575
4
1.3787
1
1.4255
7
1.4566
4
1.4643
4
1.4400
10
1.3759
1
1.4615
4
1.4559
4
1.3761
1
wB97X-D 1.4520
4
1.4565
4
1.4458
10
1.4548
4
1.4423
10
1.4589
4
1.4602
4
1.4546
4
1.4371
10
1.4549
4
1.4537
4
1.4614
4
1.4359
10
1.4523
4
1.4587
4
1.4359
10
1.4524
4
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4560
9
1.4791
9
1.4791
9
1.4741
9
1.4479
10
1.4588
9
1.4614
9
1.4480
10
1.4614
9
1.4558
9
1.4500
10
1.4724
9
1.4576
9
1.4537
9
1.4725
9
1.4581
9
1.4646
5
MP2=FULL 1.4557
9
1.4789
9
1.4789
9
1.4771
9
1.4563
9
1.4564
9
1.4590
9
1.4593
9
1.4598
9
1.4496
9
1.4664
5
1.4711
9
1.4508
9
1.4488
9
1.4793
7
1.4464
9
1.4580
5
ROMP2 1.4494
2
1.5103
2
1.5103
2
1.5065
2
1.4674
2
1.4674
2
1.4666
2
1.4707
2
1.4707
2
1.4698
2
1.4771
1
1.4884
2
1.4650
2
1.4407
1
1.4875
2
1.4490
1
1.4429
1
MP3         1.4611
9
  1.4468
10
      1.4677
4
1.4830
4
1.4659
4
       
MP3=FULL   1.4799
4
1.4799
4
1.4789
4
1.4437
10
1.4676
4
1.4461
10
1.4673
4
1.4694
4
1.4556
4
1.4658
4
1.4812
4
1.4581
4
  1.4804
4
1.4595
4
 
MP4   1.4866
7
    1.4638
10
      1.4617
9
  1.4804
5
1.4872
4
1.4707
7
  1.4863
4
1.4793
5
 
MP4=FULL   1.4862
4
    1.4790
5
      1.4732
4
    1.4853
4
1.4691
5
  1.4842
4
1.4683
5
 
B2PLYP 1.4621
4
1.4646
4
1.4646
4
1.4631
4
1.4606
9
1.4625
4
1.4642
4
1.4591
4
1.4590
4
1.4568
4
1.4578
4
1.4679
4
1.4405
8
  1.4653
4
1.4572
4
 
B2PLYP=FULL 1.4619
4
1.4645
4
1.4645
4
1.4629
4
1.4625
4
1.4617
4
1.4633
4
1.4585
4
1.4583
4
1.4544
4
1.4569
4
1.4674
4
1.4546
4
  1.4647
4
1.4550
4
 
B2PLYP=FULLultrafine 1.4619
4
1.4645
4
1.4645
4
1.4629
4
1.4625
4
1.4617
4
1.4633
4
1.4585
4
1.4583
4
1.4544
4
1.4569
4
1.4674
4
1.4546
4
  1.4647
4
1.4550
4
 
Configuration interaction CID   1.4814
8
1.4814
8
1.4743
8
1.4571
8
    1.4598
8
                 
CISD   1.4795
8
1.4795
8
1.4812
8
1.4628
9
    1.4653
9
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.4952
10
1.4952
10
1.4957
10
1.4671
9
1.4711
10
1.4733
10
1.4768
10
1.4779
10
1.4688
10
1.4762
5
1.4876
10
1.4635
9
  1.4922
5
1.4741
5
 
QCISD(T)         1.4725
8
    1.4747
4
    1.4798
5
1.4952
9
1.4603
7
  1.4901
8
1.4701
8
 
QCISD(T)=FULL         1.4715
4
  1.4746
4
        1.4871
4
1.4624
4
1.4604
4
1.4856
4
1.4636
4
1.4602
4
QCISD(TQ)         1.4741
4
  1.4775
4
        1.4888
4
1.4463
3
1.3841
1
1.4879
4
1.3886
1
 
QCISD(TQ)=FULL         1.4714
4
  1.4746
4
        1.5147
3
1.4619
2
1.3794
1
1.4548
3
   
Coupled Cluster CCD   1.4730
9
1.4730
9
1.4765
10
1.4585
10
1.4593
10
1.4622
10
1.4574
10
1.4584
10
1.4529
9
1.4726
5
1.4756
10
1.4573
10
  1.4760
10
1.4520
9
 
CCSD         1.4702
9
        1.4680
4
1.4757
5
1.4932
5
1.4734
5
1.4687
5
1.4919
5
1.4737
5
1.4822
1
CCSD=FULL         1.4745
5
        1.4590
4
1.4736
5
1.4914
5
1.4650
5
1.4626
5
1.4898
5
1.4649
5
1.4750
1
CCSD(T)         1.4811
8
1.4756
4
  1.4744
4
    1.4798
5
1.4889
9
1.4745
8
1.4622
9
1.4888
9
1.4678
9
1.4534
6
CCSD(T)=FULL         1.4753
7
          1.4778
5
1.4958
5
1.4692
5
1.4604
7
1.4942
5
1.4690
5
1.4608
7
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1.5022
10
1.4811
10
1.5388
10
1.4674
10
1.4857
10
1.4860
10
density functional B3LYP 1.5040
10
1.4904
10
1.4933
10
1.4768
10
1.4841
10
1.4849
10
wB97X-D 1.4809
4
1.4845
4
1.4655
4
1.4689
4
1.4603
4
1.4603
4
Moller Plesset perturbation MP2 1.5102
9
1.4838
9
1.4891
9
1.4665
9
1.4906
9
1.4898
9
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.