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Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for O-S


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 1.4627
29
PM3 1.4979
28
PM6 1.4910
60
composite G2 1.4682
54
G3 1.4662
65
G3B3 1.5058
65
G4 1.4781
65
CBS-Q 1.4615
57

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.7014
65
1.5886
65
1.4706
65
1.6350
62
1.4652
63
1.4658
65
1.4733
38
1.4584
65
1.4585
65
1.4416
65
1.4307
28
1.3929
2
1.4775
62
1.4798
65
1.4502
65
1.4276
20
1.4837
65
1.4437
58
1.4244
17
1.4231
3
1.4246
21
1.4175
2
  1.4678
4
1.4262
2
ROHF 1.6373
13
1.5903
17
1.4738
17
1.6368
17
1.4665
17
1.4664
17
1.4663
17
1.4590
17
1.4590
17
1.4187
13
    1.4684
1
1.4800
17
1.4413
17
1.4190
14
1.4846
17
1.4230
14
1.4075
11
1.4600
1
         
density functional LSDA 1.6630
65
1.5859
65
1.5061
65
1.6509
65
1.5051
65
1.5055
65
1.5065
65
1.4991
65
1.4993
65
1.4825
65
1.4384
2
1.4384
2
1.5121
16
1.5216
65
1.4900
62
1.4767
15
1.5231
61
1.4844
28
1.4651
14
1.4679
3
1.4735
6
1.4252
1
     
SVWN 1.6183
2
1.6143
59
1.4712
2
1.6129
2
1.5022
56
1.5066
16
1.5162
55
1.4998
16
1.5002
16
1.4847
16
1.4384
2
1.4384
2
1.5177
53
1.5230
16
1.4925
16
  1.5263
16
1.4850
12
    1.4735
6
1.4252
1
     
BLYP 1.7060
65
1.6499
62
1.5354
57
1.6919
62
1.5234
68
1.5355
65
1.5392
63
1.5270
57
1.5302
65
1.5101
65
1.4610
2
1.4610
2
1.5454
16
1.5528
65
1.5199
65
  1.5459
30
1.5375
8
  1.4886
3
1.5022
6
1.4432
1
     
B1B95 1.6545
61
1.5535
61
1.4972
61
1.6446
61
1.4942
60
1.4947
61
1.4954
61
1.4882
61
1.4883
61
1.4740
60
1.4265
2
1.4265
2
1.4996
16
1.5096
61
1.4799
61
1.4674
17
1.5101
56
1.4871
42
1.4634
17
1.4559
3
1.4618
10
1.4485
2
1.5156
1
1.4823
1
 
B3LYP 1.6787
65
1.6248
65
1.5099
65
1.6643
65
1.5081
62
1.5075
65
1.5097
63
1.5014
65
1.5073
39
1.4841
65
1.4712
27
1.4367
2
1.5199
62
1.5242
65
1.4926
65
1.4793
17
1.5259
46
1.4975
61
1.4755
17
1.4662
3
1.4636
21
1.4565
2
  1.5091
4
1.4746
2
B3LYPultrafine 1.6185
2
1.6321
8
1.4685
2
1.6113
2
1.5083
64
1.5207
8
1.5056
23
1.5145
8
1.4569
2
1.4425
2
1.4367
2
1.4367
2
1.5260
9
1.5360
14
1.4833
36
  1.5396
14
1.4827
58
    1.4185
2
1.4240
1
     
B3PW91 1.6698
36
1.6182
65
1.5044
65
1.6564
65
1.5018
65
1.5017
65
1.5000
57
1.4952
65
1.5009
39
1.4807
65
1.4333
2
1.4333
2
1.5087
16
1.5174
65
1.4877
65
  1.5119
30
1.4509
11
  1.4621
3
1.4754
7
1.4216
1
     
mPW1PW91 1.6610
39
1.6100
65
1.5076
39
1.6469
65
1.4976
65
1.4974
65
1.4985
65
1.4910
65
1.4912
65
1.4765
65
1.4287
2
1.4287
2
1.5031
16
1.5125
65
1.4837
46
  1.5167
43
1.4768
12
  1.4576
3
1.4127
2
1.4183
1
     
M06-2X 1.6395
19
1.5973
19
1.4971
60
1.6277
19
1.5006
62
1.5004
19
1.5013
19
1.4946
19
1.4947
19
1.4786
22
1.4233
2
1.4233
2
1.4959
16
1.5136
19
1.4844
22
  1.5173
19
1.4681
15
    1.4668
6
1.4157
1
     
PBEPBE 1.6957
39
1.6431
65
1.5347
39
1.6869
39
1.5247
65
1.5246
65
1.5257
65
1.5186
65
1.5188
65
1.5019
65
1.4876
27
1.4552
2
1.5336
16
1.5437
62
1.5100
65
1.4977
16
1.5567
19
1.4967
20
1.4871
14
1.4821
3
1.4443
4
1.4394
1
    1.4943
2
PBEPBEultrafine 1.6360
2
1.6561
8
1.4889
2
1.6338
2
1.5204
40
1.5396
8
1.5415
8
1.5341
8
1.4765
2
1.4619
2
1.4551
2
1.4551
2
1.5451
9
1.5548
14
1.5241
14
  1.5587
14
1.5182
10
    1.4331
2
1.4393
1
     
PBE1PBE 1.6631
14
1.5249
14
1.5089
14
1.6503
14
1.4972
57
1.5087
14
1.5092
14
1.5016
14
1.5019
14
1.4892
14
1.4292
2
1.4292
2
1.5138
14
1.5235
14
1.4953
14
  1.5273
14
1.4895
10
    1.4697
6
1.4190
1
     
HSEh1PBE 1.6531
19
1.6077
58
1.5079
19
1.6394
19
1.5061
58
1.5068
19
1.5069
58
1.5008
19
1.5010
19
1.4887
19
1.4298
2
1.4298
2
1.5043
16
1.5211
19
1.4931
58
  1.5245
19
1.4778
12
    1.4702
6
1.4192
1
     
TPSSh 1.6385
3
1.6521
7
1.5435
7
1.6832
7
1.5045
61
1.5396
7
1.5051
61
1.5337
7
1.4739
3
1.4903
62
    1.5443
7
1.5553
7
1.4947
61
  1.5586
7
1.5254
7
    1.4170
1
       
wB97X-D 1.6183
3
1.5727
3
1.5020
68
1.6032
3
1.5003
68
1.4650
3
1.5006
68
1.4559
3
1.4961
68
1.4482
3
    1.5039
68
1.5012
68
1.4912
68
  1.4829
3
1.4913
68
    1.4060
1
       
B97D3 1.6718
2
1.5804
67
1.5188
2
1.6683
2
1.5184
67
1.5167
2
1.5163
2
1.5082
2
1.5141
67
1.4948
2
    1.5202
2
1.5325
2
1.5009
2
  1.5364
2
1.5089
67
             
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.6677
39
1.6193
65
1.5055
62
1.6577
65
1.5081
66
1.5073
65
1.5083
65
1.4990
65
1.4949
65
1.4805
52
1.4460
2
1.4460
2
1.5175
62
1.5204
65
1.4986
55
1.4828
11
1.5317
46
1.4986
42
1.4792
8
1.4760
3
1.4651
21
1.4596
2
1.5050
3
1.4859
7
1.4954
2
MP2=FULL 1.6654
41
1.6213
46
1.5153
41
1.6584
41
1.5095
65
1.5032
57
1.5069
57
1.4939
65
1.4997
39
1.4805
43
1.4438
2
1.4438
2
1.5174
20
1.5194
46
1.4980
52
1.4878
9
1.5273
25
1.4813
29
1.4820
9
1.4751
3
1.4642
20
1.4552
2
1.5045
3
1.4832
7
1.4950
2
ROMP2 1.6805
12
1.6164
17
1.5339
17
1.6680
12
1.5155
14
1.5155
14
1.5236
17
1.5032
14
1.5071
17
1.4916
17
    1.5474
1
1.5333
17
1.4960
14
1.4842
10
1.5401
14
1.4995
11
1.4809
10
1.5408
1
         
MP3 1.6259
2
1.5669
2
1.4497
2
1.5970
2
1.4924
64
1.4470
2
1.4940
61
1.4330
2
1.4330
2
1.4252
2
1.4182
2
1.4182
2
1.5053
9
1.5180
9
1.4856
9
  1.4699
2
1.4330
2
    1.4615
6
1.4116
1
     
MP3=FULL   1.5826
3
1.4632
3
1.6200
3
1.4926
61
1.4638
3
1.4934
61
1.4486
3
1.4498
3
1.4403
3
    1.5206
7
1.5332
7
1.4980
7
  1.4835
3
1.4628
2
    1.3975
1
       
MP4 1.6286
2
1.6491
38
1.5137
2
1.6628
2
1.5189
44
1.4930
2
1.4979
2
1.4944
3
1.5146
37
1.4622
2
1.4568
2
1.4568
2
1.5363
14
1.5460
14
1.4985
31
  1.5579
14
1.4854
6
  1.4935
3
1.4580
3
1.4357
1
  1.5095
4
 
MP4=FULL 1.6284
2
1.6411
14
1.5129
2
1.6625
2
1.5280
14
1.4911
2
1.4958
2
1.4811
2
1.5184
14
1.4586
2
1.4546
2
1.4546
2
1.5022
2
1.5444
14
1.5142
13
  1.5550
14
1.4807
6
    1.4219
2
1.4314
1
  1.5065
4
 
B2PLYP 1.6977
11
1.6463
11
1.5361
11
1.6919
11
1.5117
51
1.5365
11
1.5397
11
1.5287
11
1.5293
11
1.4850
18
    1.5433
11
1.5528
11
1.4960
60
  1.5598
11
1.4846
14
    1.4141
1
       
B2PLYP=FULL 1.7068
10
1.6468
10
1.5351
10
1.6948
10
1.5380
10
1.5372
10
1.5408
10
1.5297
10
1.5305
10
1.5140
10
    1.5450
10
1.5541
10
1.5218
10
  1.5613
10
1.5256
6
    1.4130
1
       
B2PLYP=FULLultrafine 1.6311
3
1.5990
3
1.4831
3
1.6347
3
1.4912
31
1.4822
3
1.4827
3
1.4716
3
1.4724
3
1.4606
3
    1.4866
3
1.4969
3
1.4666
3
  1.5029
3
1.4676
3
    1.4130
1
       
Configuration interaction CID 1.5820
3
1.6048
41
1.4946
41
1.6443
41
1.4787
57
1.4401
2
1.4417
2
1.4711
40
1.4276
2
1.4169
2
1.4104
2
1.4104
2
1.4430
2
1.4534
2
1.4227
2
  1.4610
2
1.4242
2
    1.3953
2
1.4026
1
     
CISD 1.5957
3
1.6143
38
1.4943
41
1.6512
41
1.4806
57
  1.4439
2
1.4734
40
1.4299
2
1.4185
2
1.4120
2
1.4120
2
1.4453
2
1.4560
2
1.4244
2
  1.4631
2
1.4258
2
    1.3961
2
1.4035
1
     
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.6412
3
1.6263
50
1.5121
38
1.6917
32
1.4992
49
1.5075
36
1.5072
39
1.4879
43
1.4856
53
1.4759
40
1.4295
2
1.4295
2
1.5107
20
1.5197
39
1.4792
42
  1.5267
16
1.4771
14
  1.4635
3
1.4646
10
1.4212
1
     
QCISD(T) 1.6684
2
1.6286
2
1.4832
2
1.6645
2
1.5172
40
1.4725
2
1.4752
2
1.4708
7
1.4597
2
1.4470
2
1.4405
2
1.4405
2
1.5200
20
1.5291
37
1.4981
34
  1.5408
30
1.4823
18
    1.4482
3
1.4282
1
     
QCISD(T)=FULL         1.5415
6
  1.5432
6
            1.5573
6
1.5192
6
  1.5885
5
1.4859
2
    1.4097
1
       
QCISD(TQ) 1.6797
2
1.6095
2
1.4734
2
1.6430
2
1.4671
2
1.4671
2
1.4696
2
1.4541
2
1.4541
2
1.4429
2
1.4362
2
1.4362
2
1.4722
2
1.4835
2
1.4497
2
  1.4937
2
1.4525
2
             
Coupled Cluster CCD 1.6136
4
1.6175
40
1.5012
41
1.6562
41
1.5007
60
1.4966
41
1.4971
38
1.4820
38
1.4840
41
1.4686
39
1.4224
2
1.4224
2
1.5028
20
1.5072
38
1.4732
36
  1.5164
35
1.4697
27
  1.4560
3
1.4558
9
1.4449
2
  1.4917
4
 
CCSD 1.6392
2
1.5909
2
1.4628
2
1.6264
2
1.4906
40
1.4570
2
1.4594
2
1.4629
3
1.4439
2
1.4685
14
1.4264
2
1.4264
2
1.5167
18
1.5143
16
1.4768
19
1.4793
1
1.5341
14
1.4496
11
1.4795
1
  1.4698
7
1.4184
1
     
CCSD=FULL 1.6389
2
1.5906
2
1.4622
2
1.6260
2
1.4931
19
1.4557
2
1.4580
2
1.4431
2
1.4431
2
1.4652
14
1.4241
2
1.4241
2
1.5126
14
1.5239
14
1.4737
19
1.4770
1
1.5317
14
1.4457
11
1.4766
1
  1.4625
6
1.4141
1
     
CCSD(T) 1.6936
2
1.6207
2
1.4791
2
1.6555
2
1.5075
42
1.4875
7
1.4896
4
1.4692
7
1.4752
4
1.4631
4
1.4554
3
1.4386
2
1.5183
20
1.5290
40
1.4915
38
1.4966
2
1.5403
34
1.4782
15
1.4967
2
1.4582
2
1.4520
6
1.4597
2
1.4991
3
1.4834
7
 
CCSD(T)=FULL 1.6932
2
1.6200
2
1.4786
2
1.6551
2
1.5299
32
1.4688
2
1.4714
2
1.4566
2
1.4566
2
1.4421
2
1.4365
2
1.4365
2
1.5174
20
1.5278
19
1.4877
16
1.4944
2
1.5372
19
1.4664
6
1.4937
2
1.4758
3
1.4483
6
1.4875
1
1.4983
3
1.4808
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

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 1.6620
61
1.4782
64
1.6577
64
1.4777
64
1.6282
64
1.6204
64
density functional LSDA 1.6385
2
1.4915
2
1.6319
2
1.4902
2
1.6188
2
1.5959
2
SVWN 1.6385
2
1.4915
2
1.6319
2
1.4902
2
1.6188
2
1.5959
2
BLYP 1.6594
2
1.5012
2
1.6525
2
1.5005
2
1.6446
2
1.6293
2
B1B95 1.6654
29
1.5007
28
1.6312
3
1.4812
3
1.6242
3
1.6079
3
B3LYP 1.6849
61
1.5208
64
1.6757
64
1.5202
63
1.6570
64
1.6465
62
B3LYPultrafine 1.6269
2
1.4760
2
1.6199
2
1.4756
2
1.6104
2
1.5942
2
B3PW91 1.6211
2
1.4734
2
1.6141
2
1.4726
2
1.6056
2
1.5881
2
mPW1PW91 1.6140
2
1.4679
2
1.6071
2
1.4672
2
1.5988
2
1.5813
2
M06-2X 1.5910
2
1.4497
2
1.5849
2
1.4491
2
1.5843
2
1.5668
2
PBEPBE 1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
PBEPBEultrafine 1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
PBE1PBE 1.6136
2
1.4683
2
1.6067
2
1.4676
2
1.5993
2
1.5814
2
HSEh1PBE 1.6158
2
1.4697
2
1.6088
2
1.4690
2
1.6013
2
1.5830
2
wB97X-D 1.6210
3
1.4777
3
1.6129
3
1.4771
3
1.5961
3
1.5791
3
Moller Plesset perturbation MP2 1.6778
62
1.5227
64
1.6690
65
1.5221
65
1.6551
62
1.6424
62
MP2=FULL 1.6475
2
1.4940
2
1.6412
2
1.4932
2
1.6358
2
1.6220
2
MP3 1.6193
2
1.4624
2
1.6070
2
1.4602
2
1.5981
2
1.5786
2
MP4 1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6634
2
1.6499
2
MP4=FULL 1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6633
2
1.6503
2
Configuration interaction CID 1.6086
2
1.4541
2
1.5986
2
1.4523
2
1.5907
2
1.5732
2
CISD 1.6167
2
1.4562
2
1.6059
2
1.4543
2
1.5977
2
1.5797
2
Quadratic configuration interaction QCISD 1.6682
2
1.4767
2
1.6565
2
1.4751
2
1.6454
2
1.6244
2
QCISD(T) 1.6856
2
1.4877
2
1.6734
2
1.4865
2
1.6620
2
1.6414
2
QCISD(TQ) 1.6641
2
1.4827
2
1.6525
2
1.4810
2
1.6430
2
1.6227
2
Coupled Cluster CCD 1.6236
2
1.4671
2
1.6146
2
1.4656
2
1.6062
2
1.5884
2
CCSD 1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6275
2
1.6079
2
CCSD=FULL 1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6274
2
1.6081
2
CCSD(T) 1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6343
2
CCSD(T)=FULL 1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6349
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.