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Comparison of levels of theory for S-O


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 1.4608
48
PM3 1.4948
54
PM6 1.4973
66
composite G2 1.4742
48
G3 1.4742
48
G3B3 1.5115
67
G3MP2 1.4280
7
G4 1.4848
76
CBS-Q 1.4725
49

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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.7020
76
1.5915
76
1.4750
76
1.6389
73
1.4689
74
1.4693
76
1.4703
56
1.4619
76
1.4621
76
1.4455
76
1.4362
34
1.3929
2
1.4799
73
1.4834
76
1.4535
76
1.4339
29
1.4871
76
1.4484
69
1.4295
29
1.4224
3
1.4243
28
1.4402
1
1.4059
9
  1.4819
3
1.4272
12
1.4393
1
1.4192
4
1.4262
2
1.4704
14
1.4532
79
ROHF 1.6373
13
1.5834
24
1.4703
24
1.6301
23
1.4605
24
1.4603
24
1.4597
24
1.4527
24
1.4527
24
1.4187
13
1.4210
7
  1.4505
8
1.4739
24
1.4381
24
1.4203
21
1.4775
24
1.4255
21
1.4134
18
1.4600
1
1.4111
10
1.4309
1
1.4055
8
  1.4655
3
1.4022
8
1.4300
1
1.4380
2
  1.4597
7
1.4317
7
density functional LSDA 1.6665
70
1.6046
51
1.5067
70
1.6526
70
1.5058
70
1.5062
70
1.5070
70
1.4996
70
1.4999
70
1.4830
70
1.4391
4
1.4384
2
1.5106
25
1.5224
70
1.4905
67
1.4767
15
1.5237
66
1.4853
37
1.4651
14
1.4731
3
1.4587
18
1.4853
1
1.4478
9
  1.5110
3
1.4482
8
1.4845
1
1.4652
4
     
BLYP 1.7083
75
1.6541
73
1.5397
68
1.6953
73
1.5307
79
1.5386
76
1.5422
74
1.5310
68
1.5334
76
1.5134
76
1.4919
16
1.4610
2
1.5404
36
1.5560
76
1.5230
76
  1.5525
43
1.5223
29
  1.4981
3
1.4841
18
1.5111
1
1.4709
9
  1.5368
3
1.4714
8
1.5104
1
1.4894
4
  1.5412
14
1.5101
14
B1B95 1.6564
72
1.5092
20
1.5000
72
1.6474
72
1.4973
71
1.4974
72
1.4981
72
1.4909
72
1.4910
72
1.4769
71
1.4560
15
1.4265
2
1.4969
36
1.5123
72
1.4830
72
1.4674
17
1.5127
68
1.4808
56
1.4634
17
1.4592
3
1.4517
19
1.4757
1
1.4375
9
  1.4969
3
1.4368
8
1.4749
1
1.4537
4
  1.4787
11
1.4577
13
B3LYP 1.6797
76
1.6279
76
1.5132
76
1.6671
76
1.5114
73
1.5106
76
1.5128
74
1.5045
76
1.5036
59
1.4873
76
1.4770
33
1.4367
2
1.5224
73
1.5273
76
1.4970
76
1.4784
29
1.5290
59
1.4953
72
1.4756
28
1.4714
3
1.4637
27
1.4865
1
1.4475
9
  1.5100
3
1.4679
12
1.4857
1
1.4647
4
1.4746
2
1.5150
14
1.4847
14
B3LYPultrafine 1.6185
2
1.6249
29
1.4685
2
1.6113
2
1.5114
75
1.5092
29
1.5075
40
1.5029
29
1.4569
2
1.4736
16
1.4682
16
1.4367
2
1.5146
29
1.5263
34
1.4894
49
  1.5298
34
1.4895
69
  1.5091
1
1.4474
14
1.4865
1
1.4475
9
  1.5100
3
1.4472
8
1.4857
1
1.4647
4
  1.5150
14
1.4847
14
B3PW91 1.6636
56
1.6210
75
1.5076
75
1.6588
75
1.5048
75
1.5047
75
1.5036
67
1.4982
75
1.4974
59
1.4838
76
1.4637
16
1.4333
2
1.5054
36
1.5204
75
1.4906
75
  1.5182
43
1.4739
29
  1.4663
3
1.4583
19
1.4807
1
1.4437
9
  1.5037
3
1.4433
8
1.4799
1
1.4603
4
  1.5090
14
1.4797
14
mPW1PW91 1.6564
59
1.6133
76
1.5035
59
1.6501
76
1.5005
76
1.5003
76
1.5013
76
1.4939
76
1.4941
76
1.4795
76
1.4592
16
1.4287
2
1.5001
36
1.5154
76
1.4861
59
  1.5192
56
1.4791
32
  1.4610
3
1.4394
14
1.4758
1
1.4393
9
  1.4987
3
1.4387
8
1.4749
1
1.4555
4
  1.5039
14
1.4749
14
M06-2X 1.6325
38
1.5992
39
1.4999
78
1.6309
39
1.5025
73
1.4939
39
1.4949
39
1.4881
39
1.4883
39
1.4749
40
1.4734
65
1.4233
2
1.4939
36
1.5073
39
1.4815
40
  1.5112
39
1.4740
33
  1.4926
1
1.4498
18
1.4742
1
1.4358
9
  1.4925
3
1.4353
8
1.4733
1
1.4512
4
  1.4969
14
1.4706
14
PBEPBE 1.6871
59
1.6460
76
1.5307
59
1.6825
59
1.5277
76
1.5276
76
1.5288
76
1.5216
76
1.5219
76
1.5051
76
1.4981
35
1.4552
2
1.5291
36
1.5441
76
1.5130
76
1.4977
16
1.5455
40
1.5052
34
1.4871
14
1.4896
3
1.4635
14
1.5020
1
1.4645
9
  1.5266
3
1.4647
8
1.5013
1
1.4822
4
1.4943
2
1.5315
14
1.5016
14
PBEPBEultrafine 1.6360
2
1.6454
28
1.4889
2
1.6338
2
1.5248
53
1.5259
29
1.5274
29
1.5201
29
1.4765
2
1.4904
16
1.4844
16
1.4551
2
1.5315
29
1.5435
34
1.5133
34
  1.5471
34
1.5108
30
  1.5250
1
1.4635
14
1.5020
1
1.4645
9
  1.5267
3
1.4647
8
1.5013
1
1.4822
4
  1.5315
14
1.5016
14
PBE1PBE 1.6503
34
1.5002
20
1.5027
34
1.6469
34
1.5005
68
1.4997
34
1.5004
34
1.4929
34
1.4932
34
1.4801
34
1.4595
16
1.4292
2
1.5045
34
1.5143
34
1.4862
34
  1.5181
34
1.4837
30
  1.4971
1
1.4549
16
1.4762
1
1.4399
9
  1.4989
3
1.4392
8
1.4754
1
1.4560
4
  1.5041
14
1.4752
14
HSEh1PBE 1.6479
39
1.6125
70
1.5034
39
1.6428
39
1.5081
70
1.5004
39
1.5088
70
1.4941
39
1.4944
39
1.4813
39
1.4602
16
1.4298
2
1.5014
36
1.5149
39
1.4949
70
  1.5185
39
1.4801
32
  1.4981
1
1.4533
18
1.4769
1
1.4404
9
  1.5000
3
1.4398
8
1.4760
1
1.4566
4
  1.5052
14
1.4760
14
TPSSh 1.6508
26
1.6309
29
1.5184
29
1.6638
29
1.5077
73
1.5123
29
1.5060
72
1.5060
29
1.4955
26
1.4889
73
1.4721
16
  1.5170
29
1.5326
30
1.4938
72
1.4794
15
1.5311
29
1.4984
29
1.4796
15
1.5121
1
1.4531
13
1.4893
1
1.4545
8
  1.5131
3
1.4513
8
1.4884
1
1.4687
4
  1.5183
14
1.4881
14
wB97X-D 1.6336
26
1.5976
26
1.5005
79
1.6309
26
1.4984
79
1.4840
26
1.4987
79
1.4772
26
1.4935
79
1.4654
26
1.4562
16
  1.5023
79
1.5030
79
1.4879
79
1.4631
15
1.5018
26
1.4881
79
1.4632
15
1.4940
1
1.4380
13
1.4737
1
1.4386
8
  1.4944
3
1.4354
8
1.4729
1
1.4520
4
  1.4997
14
1.4713
14
B97D3 1.6695
24
1.6242
78
1.5211
25
1.6679
25
1.5257
78
1.5144
25
1.5267
78
1.5075
25
1.5200
78
1.4917
25
1.4970
79
  1.5354
78
1.5300
25
1.5119
78
1.4876
15
1.5329
25
1.5138
78
1.4877
15
1.5246
1
1.4633
12
1.4999
1
1.4622
8
  1.5238
3
1.4593
8
1.4989
1
1.4774
4
  1.5282
14
1.5127
61
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.6640
59
1.6219
76
1.5088
73
1.6606
76
1.5121
77
1.5097
76
1.5111
76
1.5022
76
1.4973
76
1.4841
65
1.4741
16
1.4460
2
1.5192
73
1.5228
76
1.4955
65
1.4836
22
1.5334
59
1.4932
56
1.4828
19
1.4826
3
1.4636
28
1.4857
1
1.4543
9
  1.4911
5
1.4657
12
1.4845
1
1.4777
4
1.4954
2
1.5303
14
1.4922
14
MP2=FULL 1.6637
59
1.6228
59
1.5131
59
1.6590
59
1.5125
76
1.5062
68
1.5099
68
1.4962
76
1.4962
59
1.4810
59
1.4719
16
1.4438
2
1.5129
40
1.5211
59
1.4918
66
1.4814
22
1.5301
40
1.4848
46
1.4792
22
1.4816
3
1.4628
26
1.4832
1
1.4499
9
1.4413
2
1.4908
5
1.4631
12
1.4814
1
1.4754
4
1.4950
2
1.5280
14
1.4875
14
ROMP2 1.6644
18
1.5288
6
1.5273
23
1.6638
18
1.5117
20
1.5116
20
1.5190
23
1.4991
20
1.5027
23
1.4894
23
1.4840
6
  1.5125
7
1.5286
23
1.4939
20
1.4842
10
1.5363
20
1.4995
11
1.4809
10
1.5406
1
1.4613
10
1.5034
1
1.4554
7
  1.5080
3
1.4541
8
1.5019
1
1.5100
1
  1.5389
6
1.4994
6
MP3 1.6259
2
1.5669
2
1.4497
2
1.5970
2
1.4955
74
1.4470
2
1.4923
71
1.4330
2
1.4330
2
1.4252
2
1.4468
12
1.4182
2
1.4950
26
1.5072
26
1.4754
26
  1.4699
2
1.4330
2
  1.4976
1
1.4444
18
1.4681
1
1.4330
9
  1.4892
3
1.4279
8
1.4669
1
1.4504
4
  1.5087
8
1.4721
8
MP3=FULL   1.6057
20
1.4881
20
1.6486
20
1.4905
71
1.4843
20
1.4913
71
1.4709
20
1.4713
20
1.4588
20
1.4505
10
  1.4981
24
1.5098
24
1.4758
24
  1.5043
20
1.4657
11
  1.4963
1
1.4297
13
1.4657
1
1.4314
8
  1.4887
3
1.4256
8
1.4641
1
1.4483
4
  1.5065
8
1.4674
8
MP4 1.6286
2
1.6465
48
1.5137
2
1.6628
2
1.5195
51
1.4930
2
1.4979
2
1.4944
3
1.5106
47
1.4622
2
1.4779
11
1.4568
2
1.5248
25
1.5337
25
1.5002
38
  1.5456
25
1.4916
16
  1.4935
3
1.4610
15
1.4935
1
1.4637
9
  1.5015
3
1.4738
12
1.4924
1
1.4877
4
  1.5404
8
1.5077
7
MP4=FULL 1.6284
2
1.6391
24
1.5129
2
1.6625
2
1.5173
25
1.4911
2
1.4958
2
1.4811
2
1.5073
25
1.4586
2
1.4756
11
1.4546
2
1.5022
2
1.5322
25
1.5010
24
  1.5430
25
1.4843
14
  1.5208
1
1.4530
14
1.4911
1
1.4589
9
  1.5010
3
1.4713
12
1.4899
1
1.4858
4
  1.5377
8
1.4900
7
B2PLYP 1.6714
33
1.6352
33
1.5176
33
1.6765
33
1.5165
62
1.5142
33
1.5169
33
1.5062
33
1.5066
33
1.4858
36
1.4719
16
  1.5199
33
1.5296
33
1.4948
72
  1.5362
33
1.4946
36
  1.5143
1
1.4518
13
1.4895
1
1.4555
8
  1.5098
3
1.4501
8
1.4886
1
1.4718
4
  1.5224
14
1.4897
14
B2PLYP=FULL 1.6720
33
1.6351
33
1.5175
33
1.6764
33
1.5140
33
1.5137
33
1.5163
33
1.5060
33
1.5064
33
1.4938
31
1.4713
16
  1.5197
33
1.5292
33
1.4978
33
  1.5355
33
1.4965
29
  1.5140
1
1.4508
13
1.4888
1
1.4542
8
  1.5097
3
1.4494
8
1.4877
1
1.4711
4
  1.5217
14
1.4884
14
B2PLYP=FULLultrafine 1.6539
26
1.6265
26
1.5067
26
1.6646
26
1.5140
77
1.5009
26
1.5030
26
1.4928
26
1.4932
26
1.4782
26
1.4713
16
  1.5062
26
1.5313
65
1.4994
65
  1.5218
26
1.5012
71
  1.5140
1
1.4508
13
1.4888
1
1.4626
14
1.4398
2
1.5098
3
1.4494
8
1.4877
1
1.4511
6
  1.5217
14
1.4884
14
Configuration interaction CID 1.5820
3
1.6054
58
1.4928
58
1.6460
58
1.4828
67
1.4401
2
1.4417
2
1.4708
57
1.4276
2
1.4169
2
1.4417
15
1.4104
2
1.4430
2
1.4856
15
1.4535
15
  1.4610
2
1.4242
2
  1.4892
1
1.4229
14
1.4593
1
1.4231
9
  1.4842
3
1.4195
8
1.4581
1
1.4413
4
  1.4940
13
1.4580
13
CISD 1.5957
3
1.6106
58
1.4935
58
1.6527
58
1.4847
67
  1.4439
2
1.4729
57
1.4299
2
1.4185
2
1.4437
15
1.4120
2
1.4453
2
1.4882
15
1.4554
15
  1.4631
2
1.4258
2
  1.4929
1
1.4246
14
1.4626
1
1.4248
9
  1.4882
3
1.4183
7
1.4614
1
1.4436
4
  1.4966
13
1.4600
13
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.6412
3
1.6316
59
1.5114
55
1.6928
47
1.5032
61
1.5047
55
1.5071
55
1.4915
55
1.4905
64
1.4765
55
1.4609
15
1.4295
2
1.5071
39
1.5192
55
1.4829
54
  1.5250
35
1.4828
29
  1.4635
3
1.4559
19
1.4762
1
1.4432
9
  1.5070
3
1.4395
8
1.4750
1
1.4606
4
  1.5171
13
1.4783
13
QCISD(T) 1.6684
2
1.6286
2
1.4832
2
1.6645
2
1.5106
50
1.4725
2
1.4752
2
1.4734
20
1.4597
2
1.4470
2
1.4579
12
1.4405
2
1.5106
31
1.5222
48
1.4905
45
  1.5327
41
1.4793
27
  1.5159
1
1.4543
15
1.4866
1
1.4536
9
  1.5155
3
1.4496
8
1.4855
1
1.4727
4
  1.5169
10
1.4764
11
QCISD(T)=FULL         1.5019
22
  1.5035
22
      1.4556
12
    1.5160
22
1.4837
19
1.4618
12
1.5285
21
1.4684
13
1.4619
11
1.5144
1
1.4481
12
1.4841
1
1.4520
8
  1.5148
3
1.4470
8
1.4826
1
1.4705
4
  1.5131
11
1.4636
10
QCISD(TQ) 1.6797
2
1.6095
2
1.4734
2
1.6430
2
1.4988
4
1.4671
2
1.4992
4
1.4541
2
1.4541
2
1.4429
2
1.4659
4
1.4362
2
1.4722
2
1.5131
4
1.4786
4
1.4966
2
1.5227
4
1.4809
4
                      1.5505
2
1.5093
2
QCISD(TQ)=FULL         1.5287
2
  1.4849
1
      1.4927
2
    1.4965
1
1.4598
1
1.5384
1
1.5491
2
1.5476
1
                      1.5023
1
 
Coupled Cluster CCD 1.6136
4
1.6164
58
1.4977
54
1.6546
54
1.5033
70
1.4960
58
1.4968
55
1.4789
51
1.4832
58
1.4688
56
1.4532
15
1.4224
2
1.4984
39
1.5043
50
1.4708
49
  1.5160
52
1.4738
42
  1.4560
3
1.4466
18
1.4685
1
1.4356
9
  1.4892
3
1.4508
12
1.4673
1
1.4534
4
  1.5073
13
1.4702
13
CCSD 1.6392
2
1.5909
2
1.4628
2
1.6264
2
1.4973
51
1.4944
13
1.4956
13
1.4811
13
1.4817
13
1.4717
31
1.4583
15
1.4264
2
1.5082
37
1.5131
35
1.4777
36
1.4633
14
1.5262
33
1.4718
24
1.4638
14
1.5040
1
1.4536
19
1.4744
1
1.4406
9
  1.5048
3
1.4369
8
1.4732
1
1.4580
4
  1.5137
13
1.4755
13
CCSD=FULL 1.6389
2
1.5906
2
1.4622
2
1.6260
2
1.4962
36
1.4557
2
1.4580
2
1.4431
2
1.4431
2
1.4682
31
1.4557
15
1.4241
2
1.5050
33
1.5164
33
1.4743
36
1.4608
14
1.5238
33
1.4683
24
1.4608
13
1.5026
1
1.4477
18
1.4716
1
1.4474
6
  1.5037
3
1.4342
8
1.4698
1
1.4554
4
  1.5113
13
1.4706
13
CCSD(T) 1.6936
2
1.6207
2
1.4791
2
1.6555
2
1.5047
50
1.4861
19
1.4905
18
1.4716
20
1.4756
18
1.4634
18
1.4565
13
1.4386
2
1.5068
33
1.5221
51
1.4907
43
1.4622
12
1.5326
45
1.4736
21
1.4624
11
1.4769
3
1.4527
15
1.4854
1
1.4520
9
  1.5006
5
1.4659
12
1.4842
1
1.4711
4
  1.5135
11
1.4744
11
CCSD(T)=FULL 1.6932
2
1.6200
2
1.4786
2
1.6551
2
1.5216
47
1.4688
2
1.4714
2
1.4566
2
1.4566
2
1.4421
2
1.4670
15
1.4365
2
1.5103
35
1.5202
34
1.4846
29
1.4728
14
1.5295
34
1.4802
17
1.4733
13
1.4758
3
1.4490
15
1.4828
1
1.4504
8
  1.4999
5
1.4633
12
1.4812
1
1.4689
4
  1.5245
13
1.4779
12
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.6634
72
1.4816
76
1.6595
76
1.4810
76
1.6301
75
1.6214
75
    1.4576
79
ROHF                 1.4226
7
density functional LSDA 1.6385
2
1.4915
2
1.6319
2
1.4902
2
1.6188
2
1.5959
2
    1.4401
2
BLYP 1.6594
2
1.5012
2
1.6525
2
1.5005
2
1.6446
2
1.6293
2
    1.4926
16
B1B95 1.6643
28
1.5000
27
1.6312
3
1.4812
3
1.6242
3
1.6079
3
    1.4580
16
B3LYP 1.6871
73
1.5239
76
1.6783
76
1.5233
75
1.6593
76
1.6492
74
    1.4891
79
B3LYPultrafine 1.6269
2
1.4760
2
1.6199
2
1.4756
2
1.6104
2
1.5942
2
    1.4690
16
B3PW91 1.6211
2
1.4734
2
1.6141
2
1.4726
2
1.6056
2
1.5881
2
    1.4645
16
mPW1PW91 1.6140
2
1.4679
2
1.6071
2
1.4672
2
1.5988
2
1.5813
2
    1.4601
16
M06-2X 1.5910
2
1.4497
2
1.5849
2
1.4491
2
1.5843
2
1.5668
2
    1.4570
16
PBEPBE 1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
    1.5003
79
PBEPBEultrafine 1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
    1.4853
16
PBE1PBE 1.6136
2
1.4683
2
1.6067
2
1.4676
2
1.5993
2
1.5814
2
    1.4606
16
HSEh1PBE 1.6158
2
1.4697
2
1.6088
2
1.4690
2
1.6013
2
1.5830
2
    1.4611
16
TPSSh                 1.4727
16
wB97X-D 1.6530
26
1.4972
26
1.6466
26
1.4962
26
1.6268
26
1.6126
26
    1.4566
16
B97D3                 1.4804
16
Moller Plesset perturbation MP2 1.6808
73
1.5253
76
1.6720
76
1.5244
76
1.6576
73
1.6455
73
    1.4876
79
MP2=FULL 1.6475
2
1.4940
2
1.6412
2
1.4932
2
1.6358
2
1.6220
2
    1.4743
16
ROMP2                 1.4871
6
MP3 1.6193
2
1.4624
2
1.6070
2
1.4602
2
1.5981
2
1.5786
2
    1.4546
10
MP3=FULL                 1.4527
10
MP4 1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6634
2
1.6499
2
    1.4770
8
MP4=FULL 1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6633
2
1.6503
2
    1.4795
10
B2PLYP                 1.4731
16
B2PLYP=FULL                 1.4725
16
B2PLYP=FULLultrafine                 1.4725
16
Configuration interaction CID 1.6086
2
1.4541
2
1.5986
2
1.4523
2
1.5907
2
1.5732
2
    1.4440
15
CISD 1.6167
2
1.4562
2
1.6059
2
1.4543
2
1.5977
2
1.5797
2
    1.4459
15
Quadratic configuration interaction QCISD 1.6682
2
1.4767
2
1.6565
2
1.4751
2
1.6454
2
1.6244
2
    1.4632
15
QCISD(T) 1.6856
2
1.4877
2
1.6734
2
1.4865
2
1.6620
2
1.6414
2
    1.4608
13
QCISD(T)=FULL                 1.4585
13
QCISD(TQ) 1.6641
2
1.4827
2
1.6525
2
1.4810
2
1.6430
2
1.6227
2
    1.4980
2
QCISD(TQ)=FULL                 1.4506
1
Coupled Cluster CCD 1.6236
2
1.4671
2
1.6146
2
1.4656
2
1.6062
2
1.5884
2
    1.4555
15
CCSD 1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6275
2
1.6079
2
    1.4605
15
CCSD=FULL 1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6274
2
1.6081
2
    1.4581
15
CCSD(T) 1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6343
2
    1.4590
13
CCSD(T)=FULL 1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6349
2
    1.4695
15
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.