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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 2.2227
2
PM3 1.4967
9
PM6 1.4690
12
composite G2 1.4730
10
G3 1.4595
6
G3B3 1.4918
12
G3MP2 1.4574
3
G4 1.4812
12
CBS-Q 1.4739
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 1.4612
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
1.4608
12
1.4652
10
1.4619
10
1.4606
10
1.4656
10
1.4631
8
1.4606
10
ROHF 1.4462
1
1.4760
4
1.4688
4
1.4584
4
1.4714
4
1.4486
4
1.4629
4
1.4674
4
1.4587
4
1.4514
1
1.4532
2
1.4585
3
1.4536
2
1.4628
4
1.4596
4
1.4591
3
1.4633
4
1.4595
4
1.4591
3
density functional LSDA 1.4915
9
1.5067
6
1.4982
9
1.4945
9
1.5013
9
1.4775
9
1.4782
9
1.4967
9
1.4890
9
1.4815
9
1.4730
2
1.4879
6
1.4736
2
1.4962
9
1.4859
8
1.4915
2
1.4961
9
1.4867
7
1.4913
2
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
1.4818
2
1.4943
6
1.4826
2
1.5043
10
1.4941
10
  1.5035
6
1.4941
6
 
B1B95 1.4850
9
  1.4849
9
1.4772
10
1.4877
8
1.4718
10
1.4635
10
1.4806
10
1.4752
10
1.4684
10
1.4624
2
1.4733
6
1.4628
2
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
1.4692
2
1.4819
12
1.4819
12
1.4895
10
1.4809
10
1.4804
9
1.4888
10
1.4806
10
1.4797
10
B3LYPultrafine   1.5007
6
    1.4951
9
1.4707
6
1.4709
6
1.4884
6
  1.4651
2
1.4692
2
1.4805
6
1.4700
2
1.4885
6
1.4795
7
  1.4888
6
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
1.4668
2
1.4782
6
1.4674
2
1.4848
10
1.4784
10
  1.4854
6
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
1.4647
2
1.4755
6
1.4652
2
1.4817
10
1.4757
10
  1.4825
6
1.4762
6
 
M06-2X 1.4797
6
1.4959
6
1.4885
12
1.4728
6
1.4871
12
1.4647
6
1.4645
6
1.4823
6
1.4762
6
1.4690
7
1.4655
2
1.4762
6
1.4667
2
1.4798
6
1.4743
7
  1.4814
6
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
1.4792
2
1.4916
6
1.4927
12
1.4985
10
1.4914
10
1.4998
3
1.4986
9
1.4917
9
1.4996
3
PBEPBEultrafine   1.5152
6
    1.5009
7
1.4791
6
1.4794
6
1.4988
6
  1.4726
2
1.4792
2
1.4911
6
1.4797
2
1.4976
6
1.4913
6
  1.4982
6
1.4914
6
 
PBE1PBE 1.4891
6
  1.4865
6
1.4750
6
1.4900
12
1.4875
6
1.4656
6
1.4848
6
1.4781
6
1.4714
6
1.4656
2
1.4770
6
1.4662
2
1.4824
6
1.4777
6
  1.4836
6
1.4778
6
 
HSEh1PBE 1.4894
6
1.5009
11
1.4873
6
1.4763
6
1.4899
11
1.4666
6
1.4668
11
1.4855
6
1.4788
6
1.4723
6
1.4663
2
1.4778
6
1.4671
2
1.4836
6
1.4783
11
  1.4846
6
1.4785
6
 
TPSSh 1.4888
6
1.4959
6
1.4853
6
1.4740
6
1.4918
12
1.4654
6
1.4668
12
1.4853
6
1.4787
6
1.4721
12
1.4665
2
1.4774
6
1.4670
2
1.4837
6
1.4796
12
1.4769
6
1.4848
6
1.4780
6
1.4769
6
wB97X-D 1.4849
6
1.4915
6
1.4875
12
1.4708
6
1.4895
12
1.4632
6
1.4639
12
1.4816
6
1.4763
12
1.4695
6
1.4635
2
1.4755
12
1.4643
2
1.4696
12
1.4760
12
1.4742
6
1.4816
6
1.4760
12
1.4743
6
B97D3 1.4772
2
1.5100
9
1.4879
2
1.4852
2
1.5029
9
1.4645
2
1.4758
9
1.4852
2
1.4877
9
1.4679
2
1.4852
12
1.4751
2
1.4738
2
1.4831
2
1.4861
9
1.4733
2
1.4826
2
1.4856
9
1.4733
2
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 1.4777
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
1.4608
2
1.4614
12
1.4620
12
1.4714
10
1.4565
9
1.4552
7
1.4742
10
1.4576
8
1.4543
7
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
1.4548
2
1.4610
6
1.4479
2
1.4701
10
1.4500
9
1.4492
7
1.4737
8
1.4489
7
1.4477
6
ROMP2 1.4741
3
  1.4822
3
1.4754
3
1.4879
3
1.4545
3
1.4548
3
1.4827
3
1.4650
3
1.4613
3
1.4608
2
1.4580
3
1.4526
2
1.4687
3
1.4568
3
  1.4717
3
   
MP3         1.4965
8
  1.4589
12
      1.4643
2
1.4632
6
1.4568
2
1.4740
6
1.4629
6
       
MP3=FULL   1.4973
6
1.4891
6
1.4760
6
1.4983
12
1.4568
6
1.4566
12
1.4894
6
1.4670
6
1.4587
6
1.4600
2
1.4637
6
1.4529
2
1.4728
6
1.4578
6
  1.4762
6
1.4571
6
 
MP4   1.5064
10
    1.4990
10
      1.4741
8
  1.4673
2
1.4658
6
1.4596
2
1.4765
6
1.4652
8
  1.4804
6
1.4663
6
 
MP4=FULL   1.5021
6
    1.4965
6
      1.4691
6
  1.4630
2
  1.4548
2
1.4751
6
1.4594
6
  1.4786
6
1.4587
6
 
B2PLYP 1.4858
6
1.4944
6
1.4857
6
1.4747
6
1.4921
12
1.4637
6
1.4632
7
1.4849
6
1.4740
7
1.4679
7
1.4646
2
1.4718
6
1.4625
2
1.4804
6
1.4730
12
  1.4819
6
1.4706
7
 
B2PLYP=FULL 1.4858
6
1.4939
7
1.4858
6
1.4744
6
1.4903
7
1.4630
6
1.4624
7
1.4844
6
1.4737
6
1.4671
6
1.4628
2
1.4719
6
1.4611
2
1.4800
6
1.4700
6
  1.4815
6
1.4698
6
 
B2PLYP=FULLultrafine 1.4857
6
1.4940
6
1.4854
6
1.4743
6
1.4880
7
1.4631
6
1.4630
6
1.4841
6
1.4736
6
1.4670
6
1.4627
2
1.4718
6
1.4611
2
1.4798
6
1.4699
6
  1.4812
6
1.4697
6
 
Configuration interaction CID   1.5052
9
1.4902
9
1.4850
9
1.4943
10
    1.4915
9
    1.4619
2
  1.4529
2
1.4645
2
1.4514
2
       
CISD   1.5074
9
1.4911
9
1.4867
9
1.4952
10
    1.4926
9
    1.4627
2
  1.4534
2
1.4654
2
1.4519
2
       
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 1.4734
3
1.5106
10
1.4944
10
1.4896
10
1.5008
10
1.4624
10
1.4634
9
1.4963
10
1.4737
9
1.4690
9
1.4669
2
1.4667
6
1.4594
2
1.4780
10
1.4649
10
  1.4806
6
1.4641
7
 
QCISD(T)         1.5016
10
    1.4974
6
    1.4693
2
1.4683
6
1.4614
2
1.4803
9
1.4684
9
  1.4834
9
1.4697
8
 
QCISD(T)=FULL         1.4994
6
  1.4612
6
      1.4648
2
  1.4569
2
1.4746
5
1.4617
6
1.4582
3
1.4808
6
1.4608
6
1.4573
6
QCISD(TQ)         1.5007
6
  1.4642
6
          1.4616
2
1.4793
6
1.4681
6
1.4651
6
1.4831
6
1.4686
6
1.4782
1
QCISD(TQ)=FULL         1.5035
4
  1.4660
4
            1.4823
4
1.4668
4
1.4751
1
1.4813
6
1.4754
1
 
Coupled Cluster CCD 1.4728
3
1.5080
10
1.4931
10
1.4876
10
1.4995
10
1.4611
10
1.4621
9
1.4948
10
1.4724
9
1.4682
9
1.4655
2
1.4654
6
1.4583
2
1.4766
10
1.4653
9
  1.4807
8
1.4664
8
 
CCSD         1.5010
9
        1.4678
7
1.4667
2
1.4667
6
1.4593
2
1.4774
6
1.4635
7
1.4621
6
1.4806
6
1.4641
7
1.4586
5
CCSD=FULL         1.4981
7
        1.4581
7
1.4620
2
1.4668
6
1.4549
2
1.4760
6
1.4574
7
1.4568
6
1.4791
6
1.4564
7
1.4547
6
CCSD(T)   1.5039
2
1.4872
2
1.4855
2
1.4996
8
1.4635
6
1.4552
2
1.4974
6
1.4652
2
1.4620
2
1.4706
3
1.4683
6
1.4614
2
1.4803
9
1.4684
9
1.4665
7
1.4834
9
1.4696
8
1.4636
6
CCSD(T)=FULL         1.4996
8
          1.4648
2
1.4687
6
1.4569
2
1.4746
5
1.4618
6
1.4612
7
1.4808
6
1.4608
6
1.4591
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 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         1.4847
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         1.5032
6
  1.5033
6
  1.4946
6
1.4904
6
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.