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Comparison of levels of theory for C-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 1.3456
9
PM3 1.4486
7
PM6 1.4050
11
composite G2 1.4702
9
G3 1.4702
9
G3B3 1.4699
9
G4 1.4683
10
CBS-Q 1.4737
9

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.4522
9
1.4877
9
1.4877
9
1.4864
9
1.4866
11
1.4769
9
1.4788
9
1.4743
9
1.4740
9
1.4749
9
  1.4809
11
1.4441
11
1.4822
9
1.4734
9
1.4718
9
1.4821
9
1.4737
9
1.4721
9
ROHF   1.4511
1
1.4511
1
1.4515
1
1.4338
1
1.4338
1
1.4335
1
1.4313
1
1.4313
1
    1.4280
1
  1.4404
1
1.4318
1
1.4295
1
1.4402
1
1.4312
1
1.4295
1
density functional LSDA 1.4565
8
1.4688
8
1.4688
8
1.4674
8
1.4636
8
1.4627
8
1.4640
8
1.4562
8
1.4559
8
1.4596
8
  1.4590
6
  1.4667
8
1.4552
8
  1.4644
8
1.4553
8
 
BLYP 1.4718
9
1.4832
9
1.4832
9
1.4823
9
1.4592
11
1.4854
9
1.4869
9
1.4802
9
1.4799
9
1.4821
9
  1.4813
6
  1.4889
9
1.4781
9
  1.4817
5
1.4766
5
 
B1B95 1.4544
9
1.4732
9
1.4732
9
1.4719
9
1.4666
9
1.4666
9
1.4673
9
1.4619
9
1.4615
9
1.4636
9
  1.4705
6
  1.4693
9
1.4605
9
1.4390
3
1.4679
9
1.4608
9
1.4399
3
B3LYP 1.4607
9
1.4756
9
1.4756
9
1.4747
9
1.4694
9
1.4686
9
1.4703
9
1.4642
9
1.4638
9
1.4658
9
  1.4643
11
1.4470
11
1.4725
9
1.4623
9
1.4610
9
1.4708
9
1.4626
9
1.4614
9
B3LYPultrafine   1.4784
5
    1.4694
9
1.4782
5
1.4797
5
1.4738
5
      1.4730
5
  1.4827
6
1.4739
6
  1.4799
6
1.4720
10
 
B3PW91 1.4564
9
1.4748
9
1.4748
9
1.4734
9
1.4683
9
1.4675
9
1.4688
9
1.4630
9
1.4626
9
1.4651
9
  1.4724
6
  1.4710
9
1.4615
9
  1.4750
5
1.4701
5
 
mPW1PW91 1.4536
9
1.4733
9
1.4733
9
1.4718
9
1.4667
9
1.4659
9
1.4670
9
1.4616
9
1.4612
9
1.4635
9
  1.4710
6
  1.4693
9
1.4602
9
  1.4763
6
1.4707
6
 
M06-2X 1.4743
6
1.4847
6
1.4801
11
1.4817
6
1.4709
11
1.4817
6
1.4825
6
1.4771
6
1.4766
6
1.4775
6
  1.4759
6
  1.4834
6
1.4753
6
  1.4812
6
1.4752
6
 
PBEPBE 1.4636
9
1.4806
9
1.4806
9
1.4791
9
1.4832
9
1.4824
9
1.4835
9
1.4774
9
1.4770
9
1.4798
9
  1.4771
6
1.4521
11
1.4854
9
1.4759
9
1.4733
3
1.4799
8
1.4730
8
1.4744
3
PBEPBEultrafine   1.4801
5
    1.4844
6
1.4785
5
1.4797
5
1.4738
5
      1.4731
5
  1.4847
6
1.4764
6
  1.4821
6
1.4764
6
 
PBE1PBE 1.4712
6
1.4818
6
1.4818
6
1.4787
6
1.4686
11
1.4785
6
1.4778
6
1.4726
6
1.4720
6
1.4740
6
  1.4713
6
  1.4788
6
1.4711
6
  1.4766
6
1.4711
6
 
HSEh1PBE 1.4718
6
1.4740
10
1.4814
6
1.4786
6
1.4685
11
1.4771
6
1.4739
10
1.4725
6
1.4719
6
1.4739
6
  1.4712
6
  1.4789
6
1.4606
10
  1.4765
6
1.4709
6
 
TPSSh 1.4640
2
1.4825
5
1.4825
5
1.4794
5
1.4570
11
1.4822
5
1.4571
11
1.4775
5
1.4681
2
1.4423
8
  1.4767
5
  1.4835
5
1.4505
11
1.4651
2
1.4810
5
1.4758
5
1.4652
2
wB97X-D 1.4749
5
1.4788
5
1.4569
11
1.4764
5
1.4532
11
1.4792
5
1.4532
11
1.4749
5
1.4479
11
1.4756
5
  1.4471
11
  1.4534
11
1.4466
11
1.4724
5
1.4784
5
1.4466
11
1.4725
5
B97D3   1.4472
6
    1.4377
6
  1.4382
6
  1.4333
6
  1.4530
11
      1.4318
6
    1.4899
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4678
9
1.4897
9
1.4897
9
1.4847
9
1.4583
11
1.4679
9
1.4706
9
1.4584
11
1.4702
9
1.4646
9
  1.4598
11
1.4542
11
1.4811
9
1.4662
9
1.4623
9
1.4810
9
1.4668
9
1.4795
6
MP2=FULL 1.4675
9
1.4894
9
1.4894
9
1.4877
9
1.4656
9
1.4655
9
1.4681
9
1.4678
9
1.4684
9
1.4583
9
  1.4812
6
  1.4797
9
1.4591
9
1.4570
9
1.4902
8
1.4568
10
1.4729
6
ROMP2 1.4868
1
1.5226
1
1.5226
1
1.5231
1
1.4827
1
1.4827
1
1.4820
1
1.4872
1
1.4872
1
1.4849
1
  1.4771
1
  1.5031
1
1.4822
1
  1.5016
1
   
MP3         1.4688
9
  1.4574
11
        1.4861
5
  1.5009
5
1.4848
5
       
MP3=FULL   1.5008
5
1.5008
5
1.4994
5
1.4544
11
1.4862
5
1.4565
11
1.4864
5
1.4883
5
1.4761
5
  1.4843
5
  1.4992
5
1.4770
5
  1.4986
5
1.4783
5
 
MP4   1.5009
7
    1.4788
9
      1.4772
8
    1.4939
6
  1.5046
5
1.4820
8
  1.5040
5
1.4931
6
 
MP4=FULL   1.5064
5
    1.4931
6
      1.4916
5
        1.5028
5
1.4832
6
  1.5020
5
1.4827
6
 
B2PLYP 1.4837
5
1.4859
5
1.4859
5
1.4839
5
1.4706
10
1.4818
5
1.4832
5
1.4786
5
1.4785
5
1.4769
5
  1.4771
5
  1.4864
5
1.4531
9
  1.4842
5
1.4765
5
 
B2PLYP=FULL 1.4835
5
1.4858
5
1.4858
5
1.4837
5
1.4820
5
1.4810
5
1.4824
5
1.4780
5
1.4779
5
1.4746
5
  1.4763
5
  1.4859
5
1.4740
5
  1.4836
5
1.4744
5
 
B2PLYP=FULLultrafine 1.4835
5
1.4858
5
1.4858
5
1.4837
5
1.4820
5
1.4810
5
1.4824
5
1.4780
5
1.4779
5
1.4746
5
  1.4764
5
  1.4859
5
1.4740
5
  1.4836
5
1.4744
5
 
Configuration interaction CID   1.4928
9
1.4928
9
1.4862
9
1.4690
9
    1.4714
9
                     
CISD   1.4911
9
1.4911
9
1.4923
9
1.4724
9
    1.4744
9
                     
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.5044
9
1.5044
9
1.5051
9
1.4821
9
1.4828
9
1.4848
9
1.4848
9
1.4862
9
1.4785
9
  1.4905
6
  1.4983
9
1.4786
9
  1.5060
6
1.4888
6
 
QCISD(T)         1.4829
9
    1.4931
5
      1.4935
6
  1.4997
9
1.4730
8
  1.4996
9
1.4804
9
 
QCISD(T)=FULL         1.4900
5
  1.4922
5
            1.5043
5
1.4807
5
1.4787
5
1.5032
5
1.4820
5
1.4785
5
QCISD(TQ)         1.4926
5
  1.4950
5
            1.5061
5
1.4463
3
1.3841
1
1.5054
5
1.3886
1
 
QCISD(TQ)=FULL         1.4899
5
  1.4922
5
            1.5293
4
1.4926
3
1.3794
1
1.4845
4
   
Coupled Cluster CCD   1.4862
8
1.4862
8
1.4940
9
1.4715
9
1.4721
9
1.4747
9
1.4748
9
1.4762
9
1.4692
9
  1.4875
6
  1.4878
9
1.4699
9
  1.4877
9
1.4706
9
 
CCSD         1.4843
8
        1.4873
5
  1.4900
6
  1.5067
6
1.4881
6
1.4836
6
1.5057
6
1.4884
6
1.4822
1
CCSD=FULL         1.4894
6
        1.4791
5
  1.4880
6
  1.5050
6
1.4798
6
1.4774
6
1.5037
6
1.4798
6
1.4750
1
CCSD(T)         1.4901
8
1.4934
5
  1.4928
5
      1.4935
6
  1.4954
9
1.4828
8
1.4698
9
1.4952
9
1.4753
9
1.4684
7
CCSD(T)=FULL         1.4864
8
            1.4915
6
  1.5087
6
1.4833
6
1.4718
8
1.5074
6
1.4834
6
1.4721
8
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.5179
9
1.4990
9
1.5178
9
1.4864
9
1.5006
9
1.5008
9
density functional B3LYP         1.5053
9
1.4961
9
1.4942
9
1.4827
9
1.4862
9
1.4869
9
wB97X-D         1.5005
5
1.5030
5
1.4867
5
1.4886
5
1.4820
5
1.4821
5
Moller Plesset perturbation MP2         1.5193
9
1.4944
9
1.4962
9
1.4771
9
1.5012
9
1.5005
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.