National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for S-Cl


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 1.9746
7
PM3 2.0150
7
PM6 2.0287
13
composite G2 2.0179
12
G3 2.0152
14
G3B3 2.0746
14
G4 2.0367
14
CBS-Q 2.0108
12

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 2.1114
13
2.3412
13
2.0126
14
2.1999
13
2.0137
14
2.0153
14
1.9904
5
2.0282
14
2.0255
13
2.0095
14
2.0153
10
2.0348
14
2.0351
14
2.0137
14
1.9772
6
2.0345
14
2.0105
13
1.9765
6
2.0273
11
2.0110
4
ROHF   2.2285
2
2.0239
2
2.1746
1
2.0235
2
2.0235
2
2.0266
2
2.0379
2
2.0138
1
    2.0174
1
2.0442
2
2.0211
2
1.9900
1
2.0191
1
1.9965
1
1.9898
1
1.9877
1
1.9875
1
density functional LSDA 2.1778
14
2.1633
14
2.0484
14
2.2332
14
2.0539
14
2.0539
14
2.0549
14
2.0674
14
2.0674
14
2.0265
14
  2.0436
4
2.0625
14
2.0341
14
1.9880
2
2.0588
14
1.9923
7
1.9856
2
2.0059
4
2.0054
4
SVWN   2.2644
14
    2.0655
13
2.0358
4
2.0573
14
2.0456
4
2.0456
4
2.0146
4
  2.0643
13
2.0414
4
2.0190
4
  2.0389
4
2.0185
4
  2.0059
4
2.0054
4
BLYP 2.2308
13
2.3507
13
2.1296
14
2.3185
13
2.0762
14
2.1279
14
2.1303
14
2.1473
14
2.1400
13
2.0833
11
  2.1112
4
2.1363
14
2.1079
14
  2.1510
5
2.0333
1
  2.0718
4
2.0708
4
B1B95 2.1684
14
2.1867
14
2.0428
14
2.2270
14
2.0322
12
2.0461
14
2.0472
14
2.0584
14
2.0584
14
2.0252
14
  2.0400
4
2.0569
14
2.0276
14
1.9504
3
2.0509
14
2.0141
11
1.9488
3
2.0081
4
2.0076
4
B3LYP 2.1884
13
2.2944
14
2.0777
14
2.2588
14
2.0799
14
2.0799
14
2.0814
14
2.0953
14
2.0753
9
2.0577
14
2.0281
3
2.0929
14
2.0841
14
2.0644
14
2.0034
6
2.0863
12
2.0574
13
2.0024
6
2.0747
11
2.0394
4
B3LYPultrafine   2.2188
1
    2.0614
11
2.0236
1
2.0910
8
2.0353
1
      2.0748
4
2.0717
4
2.0859
11
  2.0701
4
2.0334
13
  2.0399
4
2.0393
4
B3PW91 2.1537
9
2.2730
13
2.0547
14
2.2380
14
2.0574
14
2.0574
14
2.0585
14
2.0696
14
2.0517
9
2.0296
12
  2.0540
4
2.0683
14
2.0420
14
  2.0836
6
2.0409
5
  2.0208
4
2.0203
4
mPW1PW91 2.1449
9
2.2647
14
2.0388
11
2.2224
13
2.0471
14
2.0471
14
2.0480
14
2.0586
14
2.0537
13
2.0239
13
  2.0464
4
2.0583
14
2.0327
12
  2.0611
8
2.0246
4
  2.0139
4
2.0135
4
M06-2X 2.1285
4
2.2314
4
2.0333
14
2.1957
4
2.0423
14
2.0341
4
2.0360
4
2.0440
4
2.0440
4
2.0368
6
  2.0436
4
2.0423
4
2.0383
6
  2.0422
4
2.0381
6
  2.0138
4
2.0135
4
PBEPBE 2.1766
9
2.3063
13
2.0644
9
2.2432
9
2.0724
11
2.0724
11
2.0727
11
2.0851
11
2.0974
13
2.0563
13
2.0619
5
2.0751
4
2.0908
13
2.0534
11
1.9784
3
2.0413
5
2.0689
9
1.9765
3
2.0381
4
2.0374
4
PBEPBEultrafine   2.2174
1
    2.1113
11
2.0215
1
2.0237
1
2.0321
1
      2.0750
4
2.0720
4
2.0507
4
  2.0690
4
2.0502
4
  2.0381
4
2.0374
4
PBE1PBE 2.1426
4
2.0251
4
2.0251
4
2.2043
4
2.0443
14
2.0337
4
2.0358
4
2.0443
4
2.0443
4
2.0191
4
  2.0438
4
2.0415
4
2.0225
4
  2.0405
4
2.0223
4
  2.0120
4
2.0115
4
HSEh1PBE 2.1449
4
2.2771
13
2.0272
4
2.2081
4
2.0557
12
2.0360
4
2.0589
12
2.0468
4
2.0468
4
2.0210
4
  2.0460
4
2.0438
4
2.0445
12
  2.0425
4
2.0242
4
  2.0136
4
2.0132
4
TPSSh   2.2683
4
2.0480
4
2.2288
4
2.0535
14
2.0537
4
2.0539
14
2.0637
4
  2.0364
14
  2.0625
4
2.0606
4
2.0421
14
  2.0585
4
2.0385
4
  2.0276
4
2.0269
4
wB97X-D     2.0328
14
  2.0360
14
      2.0421
14
        2.0294
14
    2.0293
14
  1.9748
1
1.9744
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) TZVP 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
Moller Plesset perturbation MP2 2.1584
9
2.3222
13
2.0444
14
2.2938
14
2.0353
14
2.0447
14
2.0461
14
2.0416
14
2.0584
14
2.0188
12
  2.0600
14
2.0664
14
2.0309
12
1.9935
5
2.0722
12
2.0173
11
1.9925
5
2.0315
13
2.0141
4
MP2=FULL 2.1581
9
2.2900
12
2.0392
11
2.2661
11
2.0432
14
2.0439
14
2.0456
14
2.0575
14
2.0437
9
2.0055
9
  2.0471
4
2.0635
12
2.0207
11
1.9898
5
2.0789
10
2.0112
7
2.0179
4
2.0231
13
2.0034
4
ROMP2 2.0820
1
1.9914
1
1.9914
1
2.2174
1
2.0000
1
2.0000
1
2.0034
1
2.0117
1
2.0117
1
1.9831
1
  2.0135
1
2.0168
1
1.9860
1
  2.0244
1
    1.9773
1
1.9757
1
MP3         2.0273
11
  2.0370
14
        2.0550
4
2.0583
4
2.0325
4
        2.0235
4
2.0230
4
MP3=FULL   2.1902
1
2.0008
1
2.1683
1
2.0357
14
2.0095
1
2.0386
14
2.0217
1
2.0217
1
1.9895
1
  2.0544
4
2.0577
4
2.0270
4
  2.0368
1
1.9920
1
  2.0166
4
2.0137
4
MP4   2.2732
9
    2.0646
12
    2.0309
1
2.0363
7
    2.0644
4
2.0671
4
2.0418
7
  2.0740
4
2.0388
4
  2.0297
4
2.0293
4
MP4=FULL   2.3036
4
    2.0473
4
      2.0621
4
      2.0662
4
2.0331
4
  2.0734
4
2.0296
4
  2.0217
4
2.0187
4
B2PLYP 2.1922
2
2.2950
2
2.0343
2
2.2523
2
2.0600
14
2.0469
2
2.0502
2
2.0607
2
2.0607
2
2.0497
6
  2.0614
2
2.0579
2
2.0410
14
  2.0599
2
2.0523
6
  2.0298
2
2.0289
2
B2PLYP=FULL 2.1919
2
2.2951
2
2.0345
2
2.2522
2
2.0468
2
2.0468
2
2.0501
2
2.0605
2
2.0605
2
2.0355
2
  2.0611
2
2.0577
2
2.0376
2
  2.0597
2
2.0359
2
  2.0272
2
2.0253
2
B2PLYP=FULLultrafine 2.0888
1
2.2281
1
2.0043
1
2.1941
1
2.0849
10
2.0130
1
2.0155
1
2.0253
1
2.0253
1
1.9926
1
  2.0249
1
2.0244
1
1.9976
1
  2.0268
1
1.9972
1
  1.9861
1
1.9850
1
Configuration interaction CID 2.2543
2
2.2644
9
2.0173
9
2.2272
9
2.0268
14
    2.0299
9
                    2.0090
4
2.0077
4
CISD 2.2474
2
2.2840
9
2.0201
9
2.2445
9
2.0307
14
    2.0327
9
                    2.0095
4
2.0082
4
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   2.3352
10
2.0473
11
2.2840
8
2.0398
14
2.0479
11
2.0551
12
2.0661
12
2.0639
14
2.0206
9
  2.0584
4
2.0689
10
2.0315
11
  2.0671
4
2.0443
6
  2.0245
4
2.0235
4
QCISD(T)         2.0650
12
    2.0953
3
      2.0667
4
2.0727
9
2.0373
9
  2.0548
7
2.0170
7
  2.0311
4
2.0308
4
QCISD(T)=FULL         2.0204
1
  2.0242
1
          2.0393
1
2.0017
1
  2.0470
1
1.9999
1
  1.9902
1
1.9876
1
Coupled Cluster CCD 2.2814
2
2.2914
11
2.0375
11
2.2591
11
2.0386
14
2.0393
11
2.0413
11
2.0512
11
2.0436
9
2.0181
9
  2.0549
4
2.0534
9
2.0210
9
  2.0368
7
2.0019
7
  2.0218
4
2.0210
4
CCSD         2.0426
14
    2.0264
1
  2.0381
5
  2.0572
4
2.0605
4
2.0442
6
2.0079
3
2.0659
4
2.0402
5
2.0077
3
2.0232
4
2.0225
4
CCSD=FULL         2.0502
6
        2.0330
5
  2.0560
4
2.0596
4
2.0395
6
2.0045
3
2.0653
4
2.0363
6
2.0037
3
2.0159
4
2.0126
4
CCSD(T)         2.0784
11
2.0720
2
  2.1096
3
    1.9917
1
2.0657
4
2.0709
9
2.0439
11
1.9830
4
2.0529
7
2.0153
7
2.0141
3
2.0305
4
2.0301
4
CCSD(T)=FULL         2.0714
5
            2.0648
4
2.0609
3
2.0337
4
1.9797
4
2.0741
4
2.0219
3
2.0100
3
2.0226
4
2.0196
4
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z

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 2.1873
13
2.0293
14
2.1908
13
2.0295
14
2.2894
12
2.2701
12
density functional B1B95 2.2611
10
2.0869
10
       
B3LYP 2.2599
14
2.0917
14
2.2598
14
2.0903
14
2.2820
13
2.2878
14
Moller Plesset perturbation MP2 2.2822
14
2.0581
14
2.2804
14
2.0587
14
2.2957
14
2.3000
14
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.