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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 1.4873
8
PM6 1.4684
9
composite G2 1.4746
9
G3B3 1.4926
9
G4 1.4807
9
CBS-Q 1.4776
4

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 1.4620
9
1.4798
9
1.4721
9
1.4618
9
1.4730
20
1.4517
9
1.4513
9
1.4710
9
1.4619
9
1.4607
6
1.4541
4
1.4610
9
1.4662
9
1.4628
9
1.4614
9
1.4664
9
1.4686
5
1.4614
9
ROHF 1.4706
3
1.4774
3
1.4722
3
1.4589
3
1.4762
4
1.4524
3
1.4522
3
1.4710
3
1.4630
3
1.4582
3
    1.4663
3
1.4638
3
1.4658
2
1.4678
3
1.4638
3
1.4659
2
density functional LSDA 1.4900
9
1.5102
9
1.4989
9
1.4978
9
1.5025
9
1.4778
9
1.4785
9
1.4973
9
1.4887
9
1.4808
9
    1.4961
9
1.4857
8
1.4944
4
1.4957
9
1.4951
4
1.4942
4
SVWN   1.5159
9
    1.5012
7
  1.4785
9
                     
BLYP 1.4967
9
1.5217
9
1.5076
9
1.5053
9
1.5112
9
1.4859
9
1.4867
9
1.5056
9
1.4972
8
1.4900
8
    1.5055
9
1.4953
9
       
B1B95 1.4867
8
1.4922
8
1.4873
8
1.4815
9
1.4958
5
1.4648
9
1.4637
7
1.4852
9
1.4763
9
1.4692
9
    1.4824
9
1.4747
9
1.4818
5
1.4764
6
1.4825
5
1.4822
3
B3LYP 1.4866
9
1.5063
9
1.4938
9
1.4894
9
1.4971
9
1.4721
9
1.4724
9
1.4918
9
1.4835
8
1.4767
8
  1.4817
9
1.4907
9
1.4820
9
1.4808
9
1.4898
9
1.4817
9
1.4807
9
B3LYPultrafine         1.5032
5
                1.4711
3
    1.4818
9
 
B3PW91 1.4867
9
1.5044
9
1.4907
9
1.4853
9
1.4927
9
1.4683
9
1.4685
9
1.4888
9
1.4807
8
1.4733
8
    1.4859
9
1.4794
9
       
mPW1PW91 1.4840
9
1.5008
9
1.4876
9
1.4816
9
1.4895
9
1.4652
9
1.4656
9
1.4860
9
1.4778
8
1.4703
8
    1.4828
9
1.4767
9
       
M06-2X         1.4874
9
                         
PBEPBE 1.4969
9
1.5199
9
1.5039
9
1.5005
9
1.5059
9
1.4867
9
1.4817
9
1.5021
9
1.4941
8
1.4844
9
    1.4996
9
1.4925
9
1.4998
5
1.4937
5
1.4870
5
1.4996
5
PBEPBEultrafine         1.4950
3
                         
PBE1PBE         1.4908
9
                         
HSEh1PBE         1.4905
8
                         
TPSSh         1.4939
9
  1.4670
9
            1.4798
9
       
Moller Plesset perturbation MP2 1.4744
8
1.4968
9
1.4858
9
1.4800
9
1.4897
12
1.4573
9
1.4542
15
1.4865
9
1.4685
8
1.4645
8
  1.4609
9
1.4721
9
1.4505
8
1.4504
1
1.4747
9
1.4583
1
1.4488
1
MP2=FULL 1.4743
8
1.4967
9
1.4858
9
1.4790
9
1.4888
12
1.4551
9
1.4554
9
1.4846
9
1.4643
8
1.4552
8
    1.4710
9
1.4442
8
1.4450
1
1.4696
4
   
ROMP2 1.4989
2
1.4950
2
1.4907
2
1.4762
2
1.4952
2
1.4626
2
1.4624
2
1.4904
2
1.4738
2
1.4705
2
    1.4770
2
1.4653
2
1.4623
2
1.4802
2
1.4660
2
1.4613
2
MP3         1.5039
5
  1.4585
9
                     
MP3=FULL         1.5006
9
  1.4563
9
                     
MP4   1.5087
9
    1.5009
9
      1.4803
5
        1.4641
5
       
B2PLYP         1.4924
9
                1.4729
9
       
B2PLYP=FULLultrafine         1.4823
3
                         
Configuration interaction CID   1.5118
6
1.4967
6
1.4927
6
1.4965
9
    1.4981
6
                   
CISD   1.5148
6
1.4977
6
1.4950
6
1.4975
9
    1.4994
6
                   
Quadratic configuration interaction QCISD 1.4734
3
1.5132
9
1.4963
9
1.4936
9
1.5018
9
1.4637
9
1.4690
6
1.4981
9
1.4749
8
1.4701
8
    1.4793
9
1.4678
8
       
QCISD(T)         1.5037
9
              1.4858
6
1.4699
8
  1.4883
6
1.4764
5
 
Coupled Cluster CCD 1.4728
3
1.5103
9
1.4949
9
1.4913
9
1.5004
9
1.4623
9
1.4675
6
1.4965
9
1.4735
8
1.4689
8
    1.4778
9
1.4705
6
  1.4867
5
1.4727
5
 
CCSD         1.5036
7
                         
CCSD(T)   1.5039
2
1.4872
2
1.4855
2
1.4954
4
  1.4552
2
1.4889
2
    1.4734
1
  1.4819
8
1.4699
8
1.4770
1
1.4845
8
1.4763
5
1.4758
1
CCSD(T)=FULL         1.5053
3
                  1.4726
1
    1.4695
1

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 1.4874
8
  1.4858
8
  1.4845
9
1.4766
9
density functional B1B95 1.5066
4
         
B3LYP 1.5178
9
  1.5158
9
  1.5096
9
1.5040
9
PBEPBE 1.5261
1
  1.5243
1
  1.5242
1
1.5145
1
Moller Plesset perturbation MP2 1.5100
9
  1.5082
9
  1.5010
9
1.4955
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.