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Comparison of levels of theory for S-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 2.9341
1
PM3 2.0413
2
PM6 1.8963
3
composite G2 2.0303
2
G3B3 2.0962
3
G4 2.0812
3
CBS-Q 2.0316
2

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.0748
2
2.3226
1
2.0289
2
2.0176
1
2.0241
3
2.0303
2
2.0275
2
2.0371
2
2.0371
2
2.0080
2
2.0309
3
2.0366
2
2.0259
2
2.0219
2
2.0378
2
2.0250
2
2.0210
2
density functional LSDA 2.1001
2
2.0600
2
2.0600
2
2.1694
2
2.0683
2
2.0683
2
2.0633
2
1.9749
1
1.9749
1
2.0377
2
  2.0743
2
2.0577
2
  2.0715
2
1.9671
1
2.0516
2
SVWN   2.1939
3
    2.0497
1
  2.0579
3
      2.0645
3
           
BLYP 2.1334
2
2.1501
1
2.0089
1
2.2246
2
2.0981
3
2.1178
2
2.2125
1
    2.0843
2
  2.1247
2
2.1083
2
       
B1B95 2.0876
2
2.0502
2
2.0502
2
2.1572
2
2.0551
2
2.0551
2
2.0504
2
2.0620
2
2.0620
2
2.0291
2
  2.0616
2
2.0486
2
2.0447
2
2.0597
2
2.0467
2
2.1354
1
B3LYP 2.1067
2
2.2179
2
2.0762
2
2.1872
2
2.0844
2
2.0844
2
2.0797
2
2.0909
2
2.0909
2
2.0543
2
2.0822
3
2.0907
2
2.0755
2
2.0712
2
2.0883
2
2.0732
2
2.0693
2
B3LYPultrafine         2.0842
2
                    2.0773
3
 
B3PW91 2.0983
2
2.2044
2
2.0626
2
2.1703
2
2.0677
2
2.0677
2
2.0630
2
2.0736
2
2.0736
2
2.0396
2
  2.0740
2
2.0598
2
       
mPW1PW91 2.0925
2
2.1983
2
2.0560
2
2.1624
2
2.0603
2
2.0603
2
2.0558
2
2.0663
2
2.0663
2
2.0332
2
  2.0664
2
2.0529
2
       
M06-2X     2.0437
3
  2.0460
3
                       
PBEPBE 2.1174
2
2.2312
2
2.0845
2
2.0946
1
2.1889
1
2.1889
1
2.0860
2
2.0988
2
2.0988
2
2.0607
2
  2.0976
2
2.0832
2
2.0791
2
    2.0769
2
PBE1PBE         2.0526
3
                       
HSEh1PBE   2.1927
3
    2.0554
3
  2.0516
3
          2.0479
3
       
TPSSh         2.0646
3
  2.0614
3
    2.0353
3
    2.0560
3
       
wB97X-D     2.0452
3
  2.0481
3
  2.0439
3
  2.0514
3
  2.0510
3
2.0439
3
2.0389
3
    2.0376
3
 
B97D3   2.1593
3
    2.0805
3
      2.0836
3
            2.0715
3
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2.1503
2
2.3477
2
2.0716
2
2.2993
2
2.0792
3
2.0826
2
2.0841
2
2.0795
3
2.0903
2
2.0571
2
2.0804
3
2.0900
2
2.0702
2
  2.0977
2
2.1469
1
 
MP2=FULL 2.1499
2
2.3489
2
2.0708
2
2.3005
2
2.0799
2
2.0799
2
2.0811
2
2.0883
2
2.0883
2
2.0434
2
  2.0891
2
2.0654
2
       
MP3         2.0722
2
  2.0642
3
                   
MP3=FULL         2.0615
3
  2.0596
3
                   
MP4   2.2700
1
    2.0929
2
      2.1935
1
      2.0818
2
       
B2PLYP         2.0809
3
              2.0700
3
       
Configuration interaction CID   2.2437
2
2.0530
2
2.2030
2
2.0610
2
    2.0664
2
                 
CISD   2.2453
2
2.0562
2
2.2069
2
2.0642
2
    2.0697
2
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2.2693
2
2.0742
2
2.2302
2
2.0829
2
2.0829
2
2.0794
2
2.1892
1
2.1892
1
2.0476
2
  2.0884
2
2.0633
2
       
QCISD(T)         2.0957
2
            2.1019
2
2.1673
1
  2.1070
2
2.0770
2
 
Coupled Cluster CCD   2.2640
2
2.0629
2
2.2220
2
2.0720
2
2.0720
2
2.0722
2
2.0783
2
2.0783
2
2.0431
2
  2.1715
1
2.0559
2
  2.0835
2
2.1463
1
 
CCSD         2.0805
2
                       
CCSD(T)                       2.1002
2
2.0767
2
  2.1054
2
2.0759
2
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 2.1664
2
  2.1655
2
  2.2054
2
2.4515
2
density functional B3LYP 2.2100
2
  2.2097
2
  2.2346
2
2.2167
2
Moller Plesset perturbation MP2 2.2481
2
  2.3142
2
  2.3548
2
2.2769
2
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.