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Comparison of levels of theory for Cl-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 1.9764
8
PM3 2.0207
8
PM6 2.0305
14
composite G2 2.0214
13
G3 2.0184
15
G3B3 2.0770
15
G4 2.0408
15
CBS-Q 2.0147
13

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 2.1100
14
2.3739
14
2.0141
15
2.2002
14
2.0154
15
2.0169
15
1.9991
6
2.0301
15
2.0278
14
2.0115
15
2.0153
10
2.0364
15
2.0139
15
2.0370
15
2.0157
15
1.9856
7
2.0364
15
2.0128
14
1.9849
7
2.0278
12
2.0153
5
2.0371
2
2.0102
2
ROHF   2.2347
3
2.0262
3
2.1844
2
2.0284
3
2.0284
3
2.0317
3
2.0441
3
2.0351
2
    2.0380
2
  2.0501
3
2.0288
3
2.0135
2
2.0417
2
2.0197
2
2.0130
2
2.0110
2
2.0102
2
2.0368
2
2.0113
2
density functional LSDA 2.1802
15
2.2169
13
2.0518
15
2.2362
15
2.0565
15
2.0565
15
2.0571
15
2.0702
15
2.0702
15
2.0287
15
  2.0550
5
  2.0654
15
2.0364
15
1.9880
2
2.0612
15
2.0014
8
1.9856
2
2.0142
5
2.0135
5
2.1018
1
2.0511
1
BLYP 2.2335
14
2.3470
15
2.1338
15
2.3139
15
2.0826
15
2.1309
15
2.1330
15
2.1509
15
2.1444
14
2.0880
12
  2.1254
5
  2.1396
15
2.1107
15
  2.1547
6
2.0896
2
  2.0832
5
2.0818
5
2.1196
2
2.0766
2
B1B95 2.1693
15
  2.0456
15
2.2292
15
2.0357
13
2.0482
15
2.0492
15
2.0609
15
2.0609
15
2.0272
15
  2.0496
5
  2.0594
15
2.0298
15
1.9504
3
2.0533
15
2.0178
12
1.9488
3
2.0156
5
2.0148
5
2.0440
2
2.0077
2
B3LYP 2.1900
14
2.2984
15
2.0812
15
2.2615
15
2.0825
15
2.0825
15
2.0838
15
2.0985
15
2.0821
10
2.0602
15
2.0281
3
2.0954
15
2.0420
15
2.0875
15
2.0670
15
2.0160
7
2.0893
13
2.0604
14
2.0148
7
2.0756
12
2.0481
5
2.0805
2
2.0422
2
B3LYPultrafine   2.2864
2
    2.0661
12
2.0709
2
2.0939
9
2.0887
2
      2.0857
5
  2.0842
5
2.0872
12
  2.0811
5
2.0381
14
  2.0489
5
2.0481
5
2.0799
2
2.0421
2
B3PW91 2.1582
10
2.2775
14
2.0580
15
2.2406
15
2.0599
15
2.0599
15
2.0608
15
2.0725
15
2.0577
10
2.0329
13
  2.0641
5
  2.0711
15
2.0444
15
  2.0862
7
2.0465
6
  2.0287
5
2.0280
5
2.0583
2
2.0209
2
mPW1PW91 2.1486
10
2.2686
15
2.0431
12
2.2252
14
2.0495
15
2.0495
15
2.0503
15
2.0613
15
2.0569
14
2.0266
14
  2.0557
5
  2.0610
15
2.0353
13
  2.0644
9
2.0326
5
  2.0214
5
2.0207
5
2.0497
2
2.0134
2
M06-2X 2.1338
5
2.2446
5
2.0372
15
2.2046
5
2.0446
15
2.0426
5
2.0439
5
2.0537
5
2.0537
5
2.0400
7
  2.0521
5
  2.0526
5
2.0414
7
  2.0510
5
2.0409
7
  2.0205
5
2.0199
5
2.0473
2
2.0123
2
PBEPBE 2.1831
10
2.3110
14
2.0724
10
2.2509
10
2.0770
12
2.0770
12
2.0771
12
2.0906
12
2.1012
14
2.0593
14
2.0619
5
2.0872
5
2.0434
15
2.0944
14
2.0577
12
1.9784
3
2.0561
6
2.0723
10
1.9765
3
2.0479
5
2.0470
5
2.0808
2
2.0409
2
PBEPBEultrafine   2.2947
2
    2.1126
12
2.0745
2
2.0747
2
2.0911
2
      2.0870
5
  2.0856
5
2.0615
5
  2.0811
5
2.0605
5
  2.0477
5
2.0467
5
2.0802
2
2.0404
2
PBE1PBE 2.1501
5
  2.0376
5
2.2154
5
2.0467
15
2.0429
5
2.0444
5
2.0549
5
2.0549
5
2.0270
5
  2.0531
5
  2.0523
5
2.0307
5
  2.0499
5
2.0301
5
  2.0192
5
2.0185
5
2.0464
2
2.0109
2
HSEh1PBE 2.1525
5
2.2806
14
2.0401
5
2.2197
5
2.0578
13
2.0455
5
2.0607
13
2.0576
5
2.0576
5
2.0291
5
  2.0555
5
  2.0548
5
2.0462
13
  2.0521
5
2.0323
5
  2.0211
5
2.0204
5
2.0496
2
2.0132
2
TPSSh 2.2157
1
2.2850
5
2.0636
5
2.2424
5
2.0573
15
2.0651
5
2.0576
15
2.0765
5
2.1275
1
2.0396
15
  2.0737
5
  2.0735
5
2.0453
15
2.0792
1
2.0700
5
2.0481
5
2.0776
1
2.0366
5
2.0356
5
2.0693
2
2.0300
2
wB97X-D 2.1750
1
2.3100
1
2.0363
15
2.2433
1
2.0387
15
2.0762
1
2.0392
15
2.0940
1
2.0456
15
2.0604
1
  2.0464
15
  2.0406
15
2.0318
15
2.0578
1
2.0887
1
2.0316
15
2.0565
1
2.0131
2
2.0120
2
2.0488
2
2.0147
2
B97D3 2.2624
1
2.1528
15
2.1604
1
2.3380
1
2.0664
15
2.1446
1
2.0666
15
2.1686
1
2.0728
15
2.1128
1
2.0456
15
2.1535
1
  2.1576
1
2.0556
15
2.1087
1
2.1461
1
2.0815
15
2.1065
1
2.0997
1
2.0975
1
2.0933
2
2.0498
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2.1563
10
2.3157
14
2.0488
15
2.2879
15
2.0391
15
2.0479
15
2.0491
15
2.0466
15
2.0623
15
2.0228
13
  2.0631
15
2.0234
15
2.0703
15
2.0342
13
2.0038
6
2.0763
13
2.0218
12
2.0027
6
2.0337
14
2.0227
5
2.0644
2
2.0184
2
MP2=FULL 2.1560
10
2.2854
13
2.0452
12
2.2610
12
2.0464
15
2.0471
15
2.0486
15
2.0614
15
2.0509
10
2.0112
10
  2.0587
5
  2.0681
13
2.0246
12
2.0000
6
2.0832
11
2.0176
8
2.0240
5
2.0250
14
2.0116
5
2.0624
2
2.0139
2
ROMP2 2.1091
2
1.9914
1
2.0580
2
2.2572
2
2.0490
2
2.0490
2
2.0499
2
2.0678
2
2.0678
2
2.0275
2
  2.0628
2
  2.0744
2
2.0303
2
  2.0776
2
    2.0196
2
2.0158
2
2.0674
2
2.0175
2
MP3         2.0317
12
  2.0398
15
        2.0630
5
  2.0689
5
2.0398
5
        2.0305
5
2.0293
5
2.0641
2
2.0223
2
MP3=FULL   2.2104
2
2.0456
2
2.1875
2
2.0386
15
2.0443
2
2.0413
15
2.0599
2
2.0599
2
2.0245
2
  2.0623
5
  2.0683
5
2.0342
5
  2.0758
2
2.0254
2
  2.0231
5
2.0198
5
2.0625
2
2.0193
2
MP4   2.2702
10
    2.0680
13
    2.0309
1
2.0487
8
    2.0767
5
  2.0819
5
2.0483
8
  2.0881
5
2.0490
5
  2.0398
5
2.0385
5
2.0822
2
2.0350
2
MP4=FULL   2.2917
5
    2.0595
5
      2.0766
5
        2.0811
5
2.0433
5
  2.0875
5
2.0394
5
  2.0313
5
2.0276
5
2.0807
2
2.0318
2
B2PLYP 2.1911
3
2.3140
3
2.0645
3
2.2719
3
2.0633
15
2.0675
3
2.0693
3
2.0853
3
2.0853
3
2.0549
7
  2.0814
3
  2.0820
3
2.0444
15
  2.0816
3
2.0577
7
  2.0456
3
2.0439
3
2.0734
2
2.0330
2
B2PLYP=FULL 2.1909
3
2.3141
3
2.0647
3
2.2720
3
2.0674
3
2.0674
3
2.0691
3
2.0850
3
2.0850
3
2.0515
3
  2.0810
3
  2.0818
3
2.0550
3
  2.0815
3
2.0528
3
  2.0428
3
2.0404
3
2.0729
2
2.0319
2
B2PLYP=FULLultrafine 2.1386
2
2.2900
2
2.0644
2
2.2526
2
2.0870
11
2.0607
2
2.0614
2
2.0792
2
2.0792
2
2.0380
2
  2.0727
2
  2.0770
2
2.0436
2
  2.0757
2
2.0417
2
  2.0300
2
2.0277
2
2.0725
2
2.0318
2
Configuration interaction CID 2.2543
2
2.2615
10
2.0226
10
2.2252
10
2.0292
15
    2.0351
10
                      2.0148
5
2.0131
5
2.0532
2
2.0102
2
CISD 2.2474
2
2.2828
10
2.0255
10
2.2427
10
2.0329
15
    2.0378
10
                      2.0154
5
2.0137
5
2.0548
2
2.0111
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   2.3411
11
2.0523
12
2.2909
9
2.0429
15
2.0511
12
2.0576
13
2.0693
13
2.0668
15
2.0255
10
  2.0673
5
  2.0736
11
2.0349
12
  2.0776
5
2.0478
7
  2.0318
5
2.0302
5
2.0715
2
2.0261
2
QCISD(T)         2.0680
13
    2.1038
4
      2.0774
5
  2.0791
10
2.0424
10
  2.0649
8
2.0254
8
  2.0398
5
2.0388
5
2.0820
2
2.0347
2
QCISD(T)=FULL         2.0619
2
  2.0640
2
            2.0874
2
2.0404
2
2.0628
1
2.0909
2
2.0371
2
2.0594
1
2.0274
2
2.0233
2
2.0798
2
2.0311
2
Coupled Cluster CCD 2.2814
2
2.2868
12
2.0419
12
2.2550
12
2.0413
15
2.0426
12
2.0444
12
2.0551
12
2.0491
10
2.0227
10
  2.0628
5
  2.0591
10
2.0256
10
  2.0462
8
2.0097
8
  2.0287
5
2.0271
5
2.0646
2
2.0217
2
CCSD         2.0452
15
    2.0264
1
  2.0428
6
  2.0655
5
  2.0714
5
2.0478
7
2.0186
4
2.0758
5
2.0446
6
2.0182
4
2.0302
5
2.0287
5
2.0683
2
2.0239
2
CCSD=FULL         2.0546
7
        2.0373
6
  2.0642
5
  2.0706
5
2.0428
7
2.0149
4
2.0752
5
2.0393
7
2.0138
4
2.0222
5
2.0185
5
2.0656
2
2.0194
2
CCSD(T)         2.0802
12
2.0817
3
2.1011
1
2.1137
4
2.1259
1
2.0789
1
1.9917
1
2.0760
5
  2.0771
10
2.0473
12
1.9995
5
2.0628
8
2.0237
8
2.0265
4
2.0389
5
2.0377
5
2.0797
2
2.0331
2
CCSD(T)=FULL         2.0762
6
            2.0749
5
  2.0788
4
2.0424
5
1.9959
5
2.0856
5
2.0346
4
2.0223
4
2.0306
5
2.0271
5
2.0776
2
2.0295
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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         2.1873
14
2.0308
15
2.1908
14
2.0312
15
2.4467
13
2.4266
13
density functional B1B95         2.2611
10
2.0869
10
       
B3LYP         2.2619
15
2.0940
15
2.2618
15
2.0926
15
2.2854
14
2.2909
15
wB97X-D         2.2389
1
2.0890
1
2.2418
1
2.0888
1
2.2840
1
2.2876
1
Moller Plesset perturbation MP2         2.2766
15
2.0609
15
2.2753
15
2.0616
15
2.2897
15
2.2944
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.