National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.1.a.

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 2.0096
9
PM3 2.0076
10
PM6 2.0170
24
composite G2 2.0464
17
G3 2.0431
21
G3B3 2.0598
21
G3MP2 2.0504
2
G4 2.0476
24
CBS-Q 2.0431
21

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 cc-pCVTZ
hartree fock HF 2.0813
20
2.1568
21
2.0323
21
2.1645
21
2.0436
24
2.0432
21
2.0370
17
2.0409
21
2.0386
20
2.0397
21
2.0415
13
2.0534
24
2.0623
21
2.0430
21
2.0373
10
2.0663
21
2.0405
20
2.0265
8
2.0168
16
2.0457
2
ROHF   2.2424
1
2.0764
1
  2.0898
1
2.0898
1
2.0902
1
2.0900
1
        2.1136
1
2.0866
1
           
density functional LSDA 2.0877
21
2.1075
20
2.0234
20
2.1532
21
2.0402
21
2.0384
20
2.0380
20
2.0351
21
2.0335
20
2.0283
20
  2.0507
5
2.0547
20
2.0326
20
2.0017
5
2.0557
20
2.0239
10
1.9993
5
   
SVWN   2.1428
24
    2.0403
23
2.0454
5
2.0416
24
2.0399
5
2.0404
5
2.0362
5
  2.0464
21
2.0622
5
2.0402
5
  2.0633
5
2.0408
5
     
BLYP 2.1229
20
2.1884
21
2.0650
21
2.2015
21
2.0412
24
2.0821
21
2.0826
21
2.0801
21
2.0781
20
2.0709
20
  2.0934
5
2.0988
21
2.0775
21
  2.1062
12
2.0830
2
     
B1B95 2.0902
20
2.0961
20
2.0269
20
2.1548
20
2.0384
20
2.0399
20
2.0394
20
2.0362
20
2.0365
20
2.0343
20
  2.0529
5
2.0569
20
2.0363
20
2.0070
5
2.0577
20
2.0334
14
2.0048
5
2.0376
2
 
B3LYP 2.1048
20
2.1669
21
2.0458
21
2.1790
21
2.0609
21
2.0611
21
2.0611
21
2.0583
21
2.0501
10
2.0530
21
2.0515
12
2.0696
24
2.0781
21
2.0558
21
2.0390
8
2.0837
17
2.0518
20
2.0375
8
2.0305
16
2.0561
2
B3LYPultrafine   2.1710
2
    2.0588
20
2.0661
2
2.0891
4
2.0637
2
      2.0747
2
2.0833
5
2.0691
11
  2.0855
5
2.0478
22
     
B3PW91 2.0957
10
2.1567
21
2.0374
21
2.1672
21
2.0504
21
2.0506
21
2.0501
21
2.0465
21
2.0379
10
2.0432
21
  2.0636
5
2.0676
21
2.0472
21
  2.0757
12
2.0530
6
    2.0483
2
mPW1PW91 2.0908
10
2.1515
21
2.0251
10
2.1589
20
2.0454
21
2.0456
21
2.0451
21
2.0416
21
2.0398
20
2.0374
20
  2.0590
5
2.0626
21
2.0454
17
  2.0707
15
2.0503
5
     
M06-2X 2.0836
5
2.1388
5
2.0207
24
2.1537
5
2.0455
24
2.0502
5
2.0503
5
2.0461
5
2.0465
5
2.0458
9
  2.0574
5
2.0670
5
2.0477
9
  2.0696
5
2.0482
9
  2.0421
2
2.0436
2
PBEPBE 2.1058
10
2.1665
20
2.0423
10
2.1736
10
2.0624
20
2.0625
20
2.0625
20
2.0593
20
2.0596
20
2.0545
20
2.0551
12
2.0764
5
2.0792
17
2.0588
20
2.0285
5
2.0886
5
2.0732
11
2.0259
5
2.0575
2
2.0596
2
PBEPBEultrafine   2.1744
2
    2.0691
15
2.0690
2
2.0704
2
2.0664
2
      2.0768
2
2.0863
5
2.0665
5
  2.0885
5
2.0675
5
     
PBE1PBE 2.0898
5
2.0376
5
2.0376
5
2.1591
5
2.0461
24
2.0506
5
2.0510
5
2.0471
5
2.0475
5
2.0459
5
  2.0584
5
2.0681
5
2.0492
5
  2.0705
5
2.0499
5
     
HSEh1PBE 2.0910
5
2.1551
24
2.0388
5
2.1612
5
2.0478
24
2.0524
5
2.0475
24
2.0485
5
2.0488
5
2.0469
5
  2.0599
5
2.0697
5
2.0450
24
  2.0720
5
2.0510
5
     
TPSSh 2.0974
2
2.1687
2
2.0472
2
2.1735
2
2.0217
21
2.0585
2
2.0215
21
2.0547
2
2.0564
2
2.0219
24
  2.0670
2
2.0780
2
2.0197
21
2.0509
2
2.0811
2
2.0573
2
2.0511
2
   
wB97X-D 2.0891
2
2.1533
2
2.0138
24
2.1598
2
2.0212
24
2.0530
2
2.0210
24
2.0496
2
2.0184
24
2.0484
2
  2.0254
24
2.0225
24
2.0196
24
2.0460
2
2.0756
2
2.0194
24
2.0461
2
   
B97D3   2.0857
24
    2.0334
24
      2.0309
24
              2.0307
24
     
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 cc-pCVTZ
Moller Plesset perturbation MP2 2.0930
10
2.1829
21
2.0259
21
2.1934
21
2.0172
24
2.0379
21
2.0372
21
2.0138
24
2.0313
20
2.0389
21
  2.0487
24
2.0630
21
2.0447
17
2.0233
8
2.0806
14
2.0375
14
2.0329
7
2.0343
21
2.0415
2
MP2=FULL 2.0917
10
2.1898
17
2.0171
10
2.1868
10
2.0371
21
2.0356
21
2.0349
21
2.0328
21
2.0246
10
2.0263
14
  2.0526
5
2.0635
17
2.0311
14
2.0170
8
2.0919
8
2.0203
12
2.0080
7
2.0252
21
2.0350
2
MP3         2.0387
20
  2.0141
21
        2.0576
2
2.0727
2
2.0512
2
           
MP3=FULL   2.1884
2
2.0337
2
2.1962
2
2.0131
21
2.0446
2
2.0124
21
2.0439
2
2.0413
2
2.0421
2
  2.0573
2
2.0702
2
2.0451
2
  2.0824
2
2.0464
2
     
MP4   2.1871
10
    2.0482
17
    2.0733
2
2.0332
10
    2.0607
5
2.0744
5
2.0581
6
  2.0896
2
2.0566
2
     
MP4=FULL   2.1864
5
    2.0490
5
      2.0433
5
      2.0718
5
2.0462
5
  2.0861
2
2.0492
2
     
B2PLYP 2.0942
2
2.1736
2
2.0417
2
2.1818
2
2.0510
21
2.0551
2
2.0561
2
2.0528
2
2.0530
2
2.0510
6
  2.0653
2
2.0770
2
2.0194
21
  2.0839
2
2.0542
6
  2.0481
2
2.0491
2
B2PLYP=FULL 2.0940
2
2.1334
2
2.0410
2
2.1818
2
2.0573
2
2.0544
2
2.0580
2
2.0525
2
2.0527
2
2.0500
2
  2.0651
2
2.0761
2
2.0533
2
  2.0828
2
2.0545
2
     
B2PLYP=FULLultrafine 2.0940
2
2.1738
2
2.0410
2
2.1819
2
2.0620
8
2.0544
2
2.0554
2
2.0525
2
2.0526
2
2.0500
2
  2.0650
2
2.0760
2
2.0533
2
  2.0827
2
2.0545
2
     
Configuration interaction CID   2.1710
10
2.0190
10
2.1826
10
2.0382
21
    2.0332
12
                       
CISD   2.1733
10
2.0199
10
2.1848
10
2.0389
21
    2.0270
10
                       
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 cc-pCVTZ
Quadratic configuration interaction QCISD   2.1910
21
2.0243
10
2.1975
10
2.0445
21
2.0358
10
2.0468
14
2.0428
17
2.0387
21
2.0385
14
  2.0592
5
2.0741
14
2.0464
16
  2.0830
5
2.0516
9
  2.0462
2
2.0461
2
QCISD(T)         2.0505
14
    2.0622
4
      2.0615
5
2.0987
7
2.0731
7
  2.1099
7
2.0876
4
     
QCISD(T)=FULL         2.0506
2
  2.0500
2
          2.0747
2
2.0477
2
  2.0868
2
2.0497
2
     
Coupled Cluster CCD   2.1788
10
2.0216
10
2.1909
10
2.0421
21
2.0331
10
2.0315
10
2.0359
12
2.0282
10
2.0324
10
  2.0570
5
2.0682
13
2.0350
10
  2.0682
10
2.0349
10
     
CCSD         2.0435
21
    2.0719
2
  2.0494
6
  2.0587
5
2.0722
5
2.0501
9
  2.0824
5
2.0516
6
  2.0458
2
2.0457
2
CCSD=FULL         2.0474
9
        2.0433
6
  2.0581
5
2.0697
5
2.0449
9
  2.0836
2
2.0462
6
  2.0368
2
2.0404
2
CCSD(T)         2.0524
16
2.0690
6
  2.0617
4
      2.0611
5
2.0981
7
2.0762
9
  2.1092
7
2.0869
4
     
CCSD(T)=FULL         2.0343
6
            2.0605
5
2.0721
5
2.0463
5
  2.0823
5
2.0494
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ

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 2.1735
21
2.0568
21
2.1747
21
2.0569
21
2.1422
21
2.1580
21
density functional B1B95 2.1905
12
2.0749
12
       
B3LYP 2.1990
21
2.0771
21
2.1968
21
2.0766
21
2.1655
21
2.1762
21
wB97X-D 2.1762
2
2.0732
2
2.1740
2
2.0719
2
2.1478
2
2.1573
2
Moller Plesset perturbation MP2 2.2048
21
2.0577
21
2.2050
21
2.0559
21
2.1657
21
2.1822
21
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.