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
XXIOddities

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III.G.1.a.

Comparison of levels of theory for H-Se


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 2.2227
2
PM3 1.5045
7
PM6 1.4690
12
composite G2 1.4730
10
G3 1.4614
4
G3B3 1.4918
12
G3MP2 1.4607
1
G4 1.4812
12
CBS-Q 1.4756
7

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
hartree fock HF 1.4612
10
1.4771
10
1.4706
10
1.4582
10
1.4735
12
1.4508
10
1.4532
7
1.4695
10
1.4611
10
1.4593
7
1.4541
4
1.4611
12
1.4652
10
1.4619
10
1.4606
10
1.4656
10
1.4660
6
1.4606
10
ROHF 1.4462
1
1.4810
2
1.4736
2
1.4631
2
1.4763
2
1.4533
2
1.4625
2
1.4725
2
1.4638
2
1.4514
1
  1.4696
1
1.4676
2
1.4648
2
1.4709
1
1.4685
2
1.4649
2
1.4710
1
density functional LSDA 1.4889
10
1.5041
10
1.4972
10
1.4938
10
1.5005
10
1.4764
10
1.4772
10
1.4957
10
1.4878
10
1.4803
10
  1.4944
4
1.4950
10
1.4848
9
1.4915
2
1.4949
10
1.4917
5
1.4913
2
SVWN   1.5156
12
    1.5009
10
1.4831
4
1.4788
12
1.5010
4
1.4959
4
1.4893
4
  1.4879
9
1.5018
4
1.4946
4
  1.5029
4
1.4948
4
 
BLYP 1.4959
10
1.5200
10
1.5057
10
1.5013
10
1.5117
12
1.4845
10
1.4852
10
1.5040
10
1.4959
9
1.4890
9
  1.4994
4
1.5043
10
1.4941
10
  1.5091
4
1.4995
4
 
B1B95 1.4850
9
1.4893
9
1.4849
9
1.4772
10
1.4911
6
1.4718
10
1.4635
10
1.4824
10
1.4752
10
1.4684
10
  1.4783
4
1.4809
10
1.4735
10
1.4825
3
1.4802
10
1.4738
9
1.4822
3
B3LYP 1.4856
10
1.5041
10
1.4920
10
1.4854
10
1.4951
10
1.4709
10
1.4712
10
1.4902
10
1.4823
9
1.4751
10
  1.4819
12
1.4895
10
1.4809
10
1.4804
9
1.4888
10
1.4806
10
1.4797
10
B3LYPultrafine   1.5038
4
    1.4978
7
1.4754
4
1.4755
4
1.4927
4
      1.4854
4
1.4933
4
1.4795
7
  1.4941
4
1.4819
12
 
B3PW91 1.4858
10
1.5021
10
1.4890
10
1.4814
10
1.4908
10
1.4671
10
1.4674
10
1.4872
10
1.4796
9
1.4726
9
  1.4833
4
1.4848
10
1.4784
10
  1.4907
4
1.4775
7
 
mPW1PW91 1.4831
10
1.4984
10
1.4859
10
1.4777
10
1.4877
10
1.4641
10
1.4643
10
1.4845
10
1.4767
9
1.4697
9
  1.4806
4
1.4817
10
1.4757
10
  1.4876
4
1.4816
4
 
M06-2X 1.4945
4
1.4990
4
1.4904
12
1.4734
4
1.4871
12
1.4689
4
1.4687
4
1.4864
4
1.4812
4
1.4690
7
  1.4806
4
1.4842
4
1.4743
7
  1.4865
4
1.4745
7
 
PBEPBE 1.4960
10
1.5181
10
1.5021
10
1.4965
10
1.5039
10
1.4848
10
1.4804
10
1.5006
10
1.4929
9
1.4838
10
  1.4970
4
1.4985
10
1.4914
10
1.4998
3
1.4986
9
1.4917
9
1.4996
3
PBEPBEultrafine   1.5189
4
    1.5009
7
1.4841
4
1.4844
4
1.5035
4
      1.4965
4
1.5029
4
1.4970
4
  1.5040
4
1.4971
4
 
PBE1PBE 1.5035
4
1.4901
4
1.4901
4
1.4758
4
1.4900
12
1.4910
4
1.4703
4
1.4892
4
1.4835
4
1.4768
4
  1.4821
4
1.4872
4
1.4830
4
  1.4890
4
1.4832
4
 
HSEh1PBE 1.5038
4
1.5009
11
1.4909
4
1.4771
4
1.4899
11
1.4712
4
1.4668
11
1.4898
4
1.4841
4
1.4777
4
  1.4829
4
1.4883
4
1.4783
11
  1.4899
4
1.4839
4
 
TPSSh 1.5033
4
1.4979
4
1.4885
4
1.4743
4
1.4918
12
1.4696
4
1.4668
12
1.4893
4
1.4838
4
1.4721
12
  1.4822
4
1.4880
4
1.4796
12
1.4821
4
1.4897
4
1.4832
4
1.4821
4
wB97X-D 1.4990
4
1.4935
4
1.4875
12
1.4711
4
1.4895
12
1.4674
4
1.4639
12
1.4853
4
1.4763
12
1.4746
4
  1.4755
12
1.4696
12
1.4760
12
1.4792
4
1.4864
4
1.4760
12
1.4793
4
B97D3   1.5100
9
    1.5029
9
      1.4877
9
              1.4859
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4777
10
1.4947
10
1.4844
10
1.4766
10
1.4938
12
1.4566
10
1.4569
10
1.4876
12
1.4678
9
1.4632
9
  1.4614
12
1.4714
10
1.4565
9
1.4588
5
1.4742
10
1.4576
8
1.4579
5
MP2=FULL 1.4777
10
1.4947
10
1.4845
10
1.4756
10
1.4898
10
1.4544
10
1.4546
10
1.4833
10
1.4636
9
1.4531
9
  1.4658
4
1.4701
10
1.4500
9
1.4528
5
1.4737
8
1.4489
7
1.4526
4
ROMP2 1.5082
1
1.4964
1
1.4964
1
1.4816
1
1.5006
1
1.4672
1
1.4677
1
1.4962
1
1.4782
1
1.4740
1
  1.4712
1
1.4816
1
1.4708
1
  1.4844
1
   
MP3         1.4998
6
  1.4589
12
        1.4679
4
1.4783
4
1.4674
4
       
MP3=FULL   1.4983
4
1.4934
4
1.4753
4
1.4983
12
1.4612
4
1.4566
12
1.4937
4
1.4718
4
1.4635
4
  1.4683
4
1.4771
4
1.4622
4
  1.4807
4
1.4615
4
 
MP4   1.5064
10
    1.4990
10
      1.4778
6
    1.4705
4
1.4807
4
1.4652
8
  1.4850
4
1.4708
4
 
MP4=FULL   1.5033
4
    1.5001
4
      1.4741
4
      1.4793
4
1.4638
4
  1.4832
4
1.4631
4
 
B2PLYP 1.4995
4
1.4966
4
1.4896
4
1.4751
4
1.4921
12
1.4682
4
1.4665
5
1.4890
4
1.4777
5
1.4679
7
  1.4766
4
1.4848
4
1.4730
12
  1.4869
4
1.4706
7
 
B2PLYP=FULL 1.4995
4
1.4963
5
1.4896
4
1.4748
4
1.4923
5
1.4675
4
1.4659
5
1.4885
4
1.4787
4
1.4722
4
  1.4767
4
1.4844
4
1.4747
4
  1.4863
4
1.4746
4
 
B2PLYP=FULLultrafine 1.4993
4
1.4963
4
1.4893
4
1.4747
4
1.4880
7
1.4677
4
1.4674
4
1.4883
4
1.4786
4
1.4721
4
  1.4767
4
1.4842
4
1.4747
4
  1.4861
4
1.4745
4
 
Configuration interaction CID   1.5072
7
1.4931
7
1.4863
7
1.4943
10
    1.4946
7
                   
CISD   1.5097
7
1.4940
7
1.4882
7
1.4952
10
    1.4957
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
Quadratic configuration interaction QCISD 1.4734
3
1.5106
10
1.4944
10
1.4896
10
1.5008
10
1.4624
10
1.4662
7
1.4963
10
1.4737
9
1.4690
9
  1.4714
4
1.4780
10
1.4649
10
  1.4853
4
1.4641
7
 
QCISD(T)         1.5016
10
    1.5017
4
      1.4731
4
1.4833
7
1.4684
9
  1.4863
7
1.4732
6
 
QCISD(T)=FULL         1.5030
4
  1.4656
4
          1.4784
3
1.4663
4
1.4746
1
1.4855
4
1.4652
4
1.4620
4
QCISD(TQ)         1.5042
4
  1.4685
4
          1.4837
4
1.4727
4
1.4699
4
1.4878
4
1.4731
4
1.4782
1
QCISD(TQ)=FULL         1.5035
4
  1.4660
4
          1.4823
4
1.4668
4
1.4751
1
1.4860
4
1.4754
1
 
Coupled Cluster CCD 1.4728
3
1.5080
10
1.4931
10
1.4876
10
1.4995
10
1.4611
10
1.4649
7
1.4948
10
1.4724
9
1.4682
9
  1.4701
4
1.4766
10
1.4682
7
  1.4842
6
1.4699
6
 
CCSD         1.5010
9
        1.4678
7
  1.4715
4
1.4817
4
1.4635
7
1.4668
4
1.4853
4
1.4641
7
1.4632
3
CCSD=FULL         1.4981
7
        1.4581
7
  1.4715
4
1.4803
4
1.4574
7
1.4614
4
1.4835
4
1.4564
7
1.4594
4
CCSD(T)   1.5039
2
1.4872
2
1.4855
2
1.4996
8
1.4680
4
1.4552
2
1.4974
6
    1.4734
1
1.4732
4
1.4803
9
1.4684
9
1.4710
5
1.4834
9
1.4731
6
1.4682
4
CCSD(T)=FULL         1.5020
6
            1.4735
4
1.4785
3
1.4663
4
1.4657
5
1.4855
4
1.4652
4
1.4636
5
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

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 1.4847
10
  1.4840
10
  1.4797
10
1.4727
10
density functional B1B95 1.5066
4
         
B3LYP 1.5141
10
  1.5127
10
  1.5056
10
1.5007
10
PBEPBE 1.5261
1
  1.5243
1
  1.5242
1
1.5145
1
wB97X-D 1.5052
4
  1.5061
4
  1.4945
4
1.4915
4
Moller Plesset perturbation MP2 1.5065
10
  1.5054
10
  1.4969
10
1.4923
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.