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Comparison of levels of theory for Si-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 2.0135
12
PM3 2.0077
13
PM6 2.0219
25
composite G2 2.0753
10
G3 2.0753
10
G3B3 2.0764
19
G3MP2 2.0636
3
G4 2.0497
25
CBS-Q 2.0753
10

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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.0849
22
2.1606
22
2.0346
22
2.1678
22
2.0455
25
2.0454
22
2.0401
18
2.0433
22
2.0435
22
2.0418
22
2.0445
14
2.0554
25
2.0647
22
2.0452
22
2.0448
12
2.0689
22
2.0449
22
2.0376
10
2.0168
16
2.0459
2
2.0511
3
2.0459
2
2.1124
3
2.0472
27
ROHF   2.2424
1
2.0764
1
2.2414
1
2.0898
1
2.0898
1
2.0902
1
2.0900
1
2.0900
1
  2.0776
1
2.1004
1
2.1136
1
2.0866
1
2.0802
1
2.1203
1
2.0875
1
2.0800
1
  2.0459
2
  2.0459
2
2.1198
1
2.0874
1
density functional LSDA 2.0880
18
2.1214
17
2.0225
17
2.1541
18
2.0402
21
2.0384
20
2.0380
20
2.0351
21
2.0335
20
2.0283
20
  2.0521
2
2.0547
20
2.0326
20
2.0017
5
2.0557
20
2.0239
10
1.9993
5
2.0439
1
2.0325
2
2.0460
1
2.0325
2
   
BLYP 2.1255
22
2.1918
22
2.0672
22
2.2045
22
2.0459
25
2.0845
22
2.0851
22
2.0827
22
2.0831
22
2.0750
22
2.1014
3
2.1059
8
2.1011
22
2.0796
22
  2.1125
14
2.1014
5
  2.0848
1
2.0734
2
2.0870
1
2.0734
2
2.1412
3
2.1134
3
B1B95 2.0928
22
2.0984
5
2.0307
22
2.1604
22
2.0426
22
2.0438
22
2.0434
22
2.0405
22
2.0407
22
2.0379
22
2.0622
3
2.0643
8
2.0610
22
2.0402
22
2.0070
5
2.0622
22
2.0391
16
2.0048
5
2.0421
3
2.0383
2
2.0526
1
2.0383
2
2.0992
3
2.0732
3
B3LYP 2.1076
22
2.1703
22
2.0479
22
2.1820
22
2.0632
22
2.0634
22
2.0635
22
2.0608
22
2.0616
13
2.0552
22
2.0569
14
2.0716
25
2.0804
22
2.0580
22
2.0498
10
2.0865
18
2.0563
22
2.0486
10
2.0305
16
2.0552
2
2.0606
3
2.0552
2
2.1211
3
2.0935
3
B3LYPultrafine   2.2020
5
    2.0632
22
2.0854
5
2.0940
7
2.0851
5
  2.0876
3
2.0815
3
2.0935
5
2.0957
8
2.0738
13
  2.0990
8
2.0506
23
  2.0680
1
2.0552
2
2.0696
1
2.0552
2
2.1211
3
2.0935
3
B3PW91 2.1012
13
2.1601
22
2.0395
22
2.1702
22
2.0525
22
2.0527
22
2.0523
22
2.0488
22
2.0491
13
2.0452
22
2.0707
3
2.0748
8
2.0697
22
2.0492
22
  2.0816
14
2.0615
8
  2.0597
1
2.0473
2
2.0526
3
2.0473
2
2.1088
3
2.0810
3
mPW1PW91 2.0965
13
2.1548
22
2.0349
13
2.1647
22
2.0475
22
2.0477
22
2.0473
22
2.0439
22
2.0441
22
2.0411
22
2.0660
3
2.0702
8
2.0647
22
2.0477
18
  2.0755
17
2.0602
8
  2.0558
1
2.0428
2
2.0576
1
2.0428
2
2.1043
3
2.0767
3
M06-2X 2.0934
8
2.1624
8
2.0321
25
2.1742
8
2.0474
25
2.0623
8
2.0629
8
2.0598
8
2.0604
8
2.0519
11
2.0361
27
2.0697
8
2.0793
8
2.0541
11
  2.0831
8
2.0549
11
  2.0473
3
2.0430
2
2.0490
3
2.0430
2
2.1050
3
2.0782
3
PBEPBE 2.1110
13
2.1730
22
2.0519
13
2.1860
13
2.0666
22
2.0667
22
2.0668
22
2.0638
22
2.0641
22
2.0583
22
2.0600
14
2.0876
8
2.0840
19
2.0626
22
2.0285
5
2.1009
8
2.0777
13
2.0259
5
2.0613
3
2.0585
2
2.0633
3
2.0585
2
2.1210
3
2.0942
3
PBEPBEultrafine   2.2038
5
    2.0737
17
2.0873
5
2.0891
5
2.0866
5
  2.0887
3
2.0825
3
2.0944
5
2.0977
8
2.0765
8
  2.1009
8
2.0776
8
  2.0689
1
2.0585
2
2.0706
1
2.0585
2
2.1210
3
2.0942
3
PBE1PBE 2.0988
8
2.0556
5
2.0485
8
2.1778
8
2.0479
25
2.0617
8
2.0624
8
2.0594
8
2.0598
8
2.0557
8
2.0655
3
2.0696
8
2.0798
8
2.0592
8
  2.0831
8
2.0599
8
  2.0548
1
2.0426
2
2.0564
1
2.0426
2
2.1036
3
2.0765
3
HSEh1PBE 2.1001
8
2.1579
25
2.0500
8
2.1801
8
2.0496
25
2.0637
8
2.0494
25
2.0611
8
2.0615
8
2.0569
8
2.0675
3
2.0713
8
2.0816
8
2.0467
25
  2.0848
8
2.0612
8
  2.0569
1
2.0436
2
2.0585
1
2.0436
2
2.1056
3
2.0781
3
TPSSh 2.1123
5
2.1989
5
2.0650
5
2.2005
5
2.0254
22
2.0767
5
2.0253
22
2.0750
5
2.0761
5
2.0245
25
2.0737
3
2.0850
5
2.0962
5
2.0230
22
2.0669
5
2.1003
5
2.0738
5
2.0670
5
2.0622
1
2.0493
2
2.0632
1
2.0493
2
2.1125
3
2.0845
3
wB97X-D 2.1036
5
2.1821
5
2.0158
25
2.1860
5
2.0238
25
2.0687
5
2.0236
25
2.0667
5
2.0211
25
2.0619
5
2.0647
3
2.0284
25
2.0274
25
2.0220
25
2.0596
5
2.0927
5
2.0218
25
2.0597
5
2.0573
1
2.0450
2
2.0591
1
2.0450
2
2.1035
3
2.0758
3
B97D3 2.1405
3
2.1109
25
2.0907
3
2.2376
3
2.0420
25
2.1067
3
2.0421
25
2.1073
3
2.0406
25
2.0955
3
2.0350
27
2.0779
25
2.1241
3
2.0387
25
2.0931
3
2.1289
3
2.0667
25
2.0931
3
2.0732
1
2.0607
2
2.0750
1
2.0607
2
2.1285
3
2.0680
27
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.0983
13
2.1862
22
2.0277
22
2.1964
22
2.0194
25
2.0398
22
2.0393
22
2.0162
25
2.0356
22
2.0408
22
2.0663
3
2.0505
25
2.0650
22
2.0469
18
2.0319
10
2.0838
15
2.0435
16
2.0405
9
2.0343
21
2.0433
2
2.0463
3
2.0433
2
2.1171
3
2.0782
3
MP2=FULL 2.0973
13
2.1936
18
2.0259
13
2.2000
13
2.0388
22
2.0375
22
2.0370
22
2.0350
22
2.0351
13
2.0314
16
2.0606
3
2.0639
8
2.0659
18
2.0363
16
2.0255
10
2.0960
10
2.0281
14
2.0234
10
2.0252
21
2.0327
2
2.0398
3
2.0394
3
2.1133
3
2.0678
3
ROMP2 2.1263
1
2.0582
1
2.0582
1
2.2576
1
2.0733
1
2.0733
1
2.0750
1
2.0730
1
2.0730
1
2.0730
1
2.0665
1
2.0855
1
2.1030
1
2.0768
1
  2.1221
1
            2.1215
1
2.0794
1
MP3         2.0404
21
  2.0140
21
      2.0562
1
2.0627
3
2.0776
3
2.0557
3
        2.0586
1
2.0465
2
2.0583
1
2.0465
2
2.1021
1
2.0678
1
MP3=FULL   2.1971
3
2.0385
3
2.2034
3
2.0130
21
2.0493
3
2.0123
21
2.0496
3
2.0469
3
2.0472
3
2.0511
1
2.0625
3
2.0751
3
2.0497
3
  2.0885
3
2.0515
3
  2.0496
1
2.0371
2
2.0542
1
2.0371
2
2.0983
1
2.0604
1
MP4   2.1901
11
    2.0482
17
    2.0733
2
2.0358
11
  2.0591
1
2.0633
6
2.0770
6
2.0595
7
  2.0954
3
2.0617
3
  2.0607
1
2.0495
2
2.0603
1
2.0495
2
2.1052
1
2.0714
1
MP4=FULL   2.1920
6
    2.0514
6
      2.0461
6
  2.0537
1
  2.0744
6
2.0487
6
  2.0919
3
2.0542
3
  2.0517
1
2.0397
2
2.0558
1
2.0397
2
2.1013
1
2.0625
1
B2PLYP 2.1098
5
2.2061
5
2.0587
5
2.2116
5
2.0531
22
2.0733
5
2.0750
5
2.0732
5
2.0735
5
2.0598
8
2.0749
3
2.0834
5
2.0954
5
2.0228
22
  2.1046
5
2.0646
8
  2.0529
3
2.0495
2
2.0538
3
2.0495
2
2.1177
3
2.0859
3
B2PLYP=FULL 2.1096
5
2.1901
5
2.0580
5
2.2116
5
2.0736
5
2.0726
5
2.0754
5
2.0729
5
2.0731
5
2.0662
5
2.0730
3
2.0832
5
2.0946
5
2.0703
5
  2.1035
5
2.0719
5
  2.0592
1
2.0465
2
2.0619
1
2.0465
2
2.1164
3
2.0826
3
B2PLYP=FULLultrafine 2.1096
5
2.2062
5
2.0580
5
2.2116
5
2.0538
27
2.0726
5
2.0744
5
2.0729
5
2.0731
5
2.0662
5
2.0730
3
2.0832
5
2.0742
27
2.0518
27
  2.1035
5
2.0521
27
  2.0592
1
2.0465
2
2.0619
1
2.0522
3
2.1164
3
2.0826
3
Configuration interaction CID   2.1874
13
2.0285
13
2.1970
13
2.0403
22
    2.0372
13
    2.0658
3
  2.1016
3
2.0754
3
        2.0563
1
2.0406
2
2.0561
1
2.0406
2
2.1157
3
2.0769
3
CISD   2.1899
13
2.0295
13
2.1994
13
2.0410
22
    2.0381
13
    2.0665
3
  2.1029
3
2.0759
3
        2.0568
1
2.0409
2
2.0566
1
2.0409
2
2.1167
3
2.0773
3
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.1947
22
2.0334
13
2.2111
13
2.0464
22
2.0454
13
2.0496
15
2.0453
18
2.0409
22
2.0442
16
2.0706
3
2.0708
8
2.0770
15
2.0507
18
  2.0984
8
2.0585
11
  2.0567
4
2.0476
2
2.0507
3
2.0476
2
2.1229
3
2.0824
3
QCISD(T)         2.0531
15
    2.0679
5
    2.0730
3
2.0731
8
2.1015
10
2.0757
10
  2.1149
10
2.0870
7
  2.0624
1
2.0500
2
2.0610
1
2.0500
2
2.1257
3
2.0856
3
QCISD(T)=FULL         2.0670
5
  2.0675
5
      2.0681
3
  2.0933
5
2.0643
5
2.0666
3
2.1088
5
2.0661
5
2.0657
3
2.0525
1
2.0402
2
2.0566
1
2.0402
2
2.1218
3
2.0750
3
Coupled Cluster CCD   2.1943
13
2.0306
13
2.2044
13
2.0440
22
2.0427
13
2.0417
13
2.0397
13
2.0389
13
2.0425
13
2.0685
3
2.0683
8
2.0738
15
2.0449
13
  2.0804
13
2.0455
13
  2.0590
1
2.0463
2
2.0588
1
2.0463
2
2.1200
3
2.0805
3
CCSD         2.0454
22
2.0764
3
2.0775
3
2.0770
3
2.0756
3
2.0575
8
2.0698
3
2.0701
8
2.0846
8
2.0564
11
2.0692
3
2.0975
8
2.0608
8
2.0703
3
2.0505
3
2.0472
2
2.0504
3
2.0472
2
2.1216
3
2.0815
3
CCSD=FULL         2.0534
11
        2.0507
8
2.0649
3
2.0697
8
2.0822
8
2.0508
11
2.0637
3
2.1051
5
2.0543
8
2.0686
2
2.0415
3
2.0373
2
2.0453
3
2.0373
2
2.1179
3
2.0715
3
CCSD(T)         2.0546
17
2.0719
7
2.0802
3
2.0673
5
2.0782
3
2.0791
3
2.0725
3
2.0726
8
2.1008
10
2.0775
12
2.0718
3
2.1142
10
2.0863
7
2.0726
3
2.0622
1
2.0496
2
2.0608
1
2.0497
2
2.1247
3
2.0850
3
CCSD(T)=FULL         2.0714
10
          2.0676
3
2.0721
8
2.0844
8
2.0570
8
2.0662
3
2.0974
8
2.0656
5
2.0652
3
2.0523
1
2.0399
2
2.0564
1
2.0399
2
2.1210
3
2.0742
3
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 cc-pCVTZ aug-cc-pCVTZ 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 2.1767
22
2.0591
22
2.1780
22
2.0593
22
2.1452
22
2.1615
22
    2.0218
27
ROHF                 2.0776
1
density functional BLYP                 2.1007
3
B1B95 2.1905
12
2.0749
12
            2.0626
3
B3LYP 2.2019
22
2.0793
22
2.1998
22
2.0789
22
2.1684
22
2.1794
22
    2.0298
27
B3LYPultrafine                 2.0813
3
B3PW91                 2.0715
3
mPW1PW91                 2.0670
3
M06-2X                 2.0695
3
PBEPBE                 2.0318
27
PBEPBEultrafine                 2.0824
3
PBE1PBE                 2.0661
3
HSEh1PBE                 2.0681
3
TPSSh                 2.0746
3
wB97X-D 2.2040
5
2.0900
5
2.2028
5
2.0890
5
2.1730
5
2.1851
5
    2.0657
3
B97D3                 2.0889
3
Moller Plesset perturbation MP2 2.2077
22
2.0598
22
2.2080
22
2.0580
22
2.1685
22
2.1853
22
    2.0193
27
MP2=FULL                 2.0609
3
ROMP2                 2.0657
1
MP3                 2.0561
1
MP3=FULL                 2.0520
1
MP4                 2.0583
1
MP4=FULL                 2.0540
1
B2PLYP                 2.0741
3
B2PLYP=FULL                 2.0730
3
B2PLYP=FULLultrafine                 2.0730
3
Configuration interaction CID                 2.0660
3
CISD                 2.0666
3
Quadratic configuration interaction QCISD                 2.0702
3
QCISD(T)                 2.0718
3
QCISD(T)=FULL                 2.0681
3
Coupled Cluster CCD                 2.0683
3
CCSD                 2.0695
3
CCSD=FULL                 2.0659
3
CCSD(T)                 2.0713
3
CCSD(T)=FULL                 2.0676
3
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.