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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 Se-H


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 2.2203
4
PM3 1.5100
9
PM6 1.4690
12
composite G2 1.4736
12
G3 1.4614
4
G3B3 1.4918
12
G3MP2 1.4607
1
G4 1.4812
12
CBS-Q 1.4762
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.4649
12
1.4772
12
1.4712
12
1.4583
12
1.4735
12
1.4517
12
1.4537
9
1.4702
12
1.4621
12
1.4599
9
1.4541
4
1.4611
12
1.4659
12
1.4628
12
1.4615
12
1.4666
12
1.4664
8
1.4616
12
ROHF 1.4706
3
1.4790
4
1.4739
4
1.4604
4
1.4761
4
1.4542
4
1.4587
4
1.4728
4
1.4650
4
1.4582
3
  1.4696
1
1.4681
4
1.4658
4
1.4675
3
1.4698
4
1.4659
4
1.4676
3
density functional LSDA 1.4938
12
1.5072
12
1.4987
12
1.4952
12
1.5019
12
1.4781
12
1.4788
12
1.4972
12
1.4897
12
1.4822
12
  1.4944
4
1.4966
12
1.4872
11
1.4944
4
1.4967
12
1.4934
7
1.4942
4
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 1.5004
12
1.5208
12
1.5068
12
1.5022
12
1.5117
12
1.4858
12
1.4864
12
1.5051
12
1.4973
11
1.4905
11
  1.4994
4
1.5055
12
1.4955
12
  1.5091
4
1.4995
4
 
B1B95 1.4890
11
1.4894
11
1.4858
11
1.4777
12
1.4914
8
1.4715
12
1.4635
10
1.4834
12
1.4764
12
1.4696
12
  1.4783
4
1.4819
12
1.4748
12
1.4818
5
1.4802
10
1.4752
11
1.4822
3
B3LYP 1.4898
12
1.5048
12
1.4931
12
1.4862
12
1.4961
12
1.4722
12
1.4724
12
1.4912
12
1.4837
11
1.4766
12
  1.4819
12
1.4907
12
1.4822
12
1.4818
11
1.4902
12
1.4820
12
1.4811
12
B3LYPultrafine   1.5038
4
    1.4984
9
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 1.4901
12
1.5028
12
1.4900
12
1.4820
12
1.4918
12
1.4684
12
1.4686
12
1.4883
12
1.4810
11
1.4740
11
  1.4833
4
1.4860
12
1.4798
12
  1.4907
4
1.4775
7
 
mPW1PW91 1.4874
12
1.4991
12
1.4870
12
1.4784
12
1.4886
12
1.4653
12
1.4655
12
1.4855
12
1.4781
11
1.4710
11
  1.4806
4
1.4828
12
1.4772
12
  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 1.5004
12
1.5190
12
1.5033
12
1.4974
12
1.5049
12
1.4853
12
1.4817
12
1.5017
12
1.4944
11
1.4854
12
  1.4970
4
1.4998
12
1.4929
12
1.4998
5
1.4986
9
1.4917
9
1.4996
5
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
1.4674
4
1.4853
4
1.4763
12
1.4746
4
  1.4791
4
1.4844
4
1.4760
12
1.4792
4
1.4864
4
1.4760
12
1.4793
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
Moller Plesset perturbation MP2 1.4813
12
1.4948
12
1.4855
12
1.4766
12
1.4938
12
1.4577
12
1.4579
12
1.4876
12
1.4689
11
1.4645
11
  1.4614
12
1.4724
12
1.4565
9
1.4588
5
1.4753
12
1.4576
8
1.4579
5
MP2=FULL 1.4812
12
1.4947
12
1.4856
12
1.4756
12
1.4907
12
1.4555
12
1.4556
12
1.4843
12
1.4648
11
1.4547
11
  1.4658
4
1.4711
12
1.4500
9
1.4528
5
1.4737
8
1.4489
7
1.4526
4
ROMP2 1.5020
3
1.4955
3
1.4926
3
1.4780
3
1.4970
3
1.4642
3
1.4642
3
1.4923
3
1.4753
3
1.4717
3
  1.4712
1
1.4786
3
1.4671
3
1.4623
2
1.4816
3
1.4660
2
1.4613
2
MP3         1.5002
8
  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   1.5065
12
    1.4999
12
      1.4783
8
    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   1.5069
9
1.4938
9
1.4861
9
1.4955
12
    1.4952
9
                   
CISD   1.5094
9
1.4947
9
1.4881
9
1.4964
12
    1.4963
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
Quadratic configuration interaction QCISD 1.4734
3
1.5109
12
1.4955
12
1.4898
12
1.5016
12
1.4636
12
1.4669
9
1.4973
12
1.4750
11
1.4702
11
  1.4714
4
1.4790
12
1.4662
12
  1.4853
4
1.4641
7
 
QCISD(T)         1.5027
12
    1.5017
4
      1.4731
4
1.4838
9
1.4696
11
  1.4870
9
1.4738
8
 
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
1.5081
12
1.4942
12
1.4876
12
1.5003
12
1.4623
12
1.4655
9
1.4959
12
1.4736
11
1.4694
11
  1.4701
4
1.4777
12
1.4689
9
  1.4846
8
1.4704
8
 
CCSD         1.5019
11
        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
1.4813
11
1.4696
11
1.4710
5
1.4845
11
1.4737
8
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 1.4855
12
  1.4846
12
  1.4794
12
1.4730
12
density functional B1B95 1.5066
4
         
B3LYP 1.5153
12
  1.5137
12
  1.5059
12
1.5014
12
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 1.5067
12
  1.5055
12
  1.4965
12
1.4922
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.