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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 2.0099
12
PM3 2.0092
13
PM6 2.0170
24
composite G2 2.0465
20
G3 2.0436
24
G3B3 2.0616
24
G3MP2 2.0504
2
G4 2.0476
24
CBS-Q 2.0436
24

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 2.0819
23
2.1572
24
2.0328
24
2.1648
24
2.0436
24
2.0437
24
2.0384
20
2.0412
24
2.0393
23
2.0403
24
2.0415
13
2.0534
24
2.0629
24
2.0436
24
2.0383
13
2.0668
24
2.0414
23
2.0306
11
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 2.0900
24
2.1028
24
2.0269
24
2.1561
24
2.0420
24
2.0421
24
2.0418
24
2.0368
24
2.0371
24
2.0317
24
  2.0507
5
2.0586
24
2.0359
24
2.0017
5
2.0596
24
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 2.1258
23
2.1923
24
2.0670
24
2.2053
24
2.0412
24
2.0844
24
2.0849
24
2.0823
24
2.0806
23
2.0734
23
  2.0934
5
2.1013
24
2.0796
24
  2.1062
12
2.0830
2
     
B1B95 2.0931
24
2.0937
24
2.0299
24
2.1598
24
2.0418
24
2.0431
24
2.0426
24
2.0395
24
2.0397
24
2.0373
24
  2.0529
5
2.0604
24
2.0395
24
2.0070
5
2.0615
24
2.0362
17
2.0048
5
2.0376
2
 
B3LYP 2.1070
23
2.1697
24
2.0473
24
2.1818
24
2.0627
24
2.0628
24
2.0627
24
2.0598
24
2.0548
13
2.0547
24
2.0515
12
2.0696
24
2.0800
24
2.0576
24
2.0456
11
2.0854
20
2.0543
23
2.0445
11
2.0305
16
2.0561
2
B3LYPultrafine   2.1710
2
    2.0608
23
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 2.0995
13
2.1590
24
2.0387
24
2.1695
24
2.0518
24
2.0520
24
2.0515
24
2.0477
24
2.0422
13
2.0446
24
  2.0636
5
2.0691
24
2.0486
24
  2.0785
13
2.0530
6
    2.0483
2
mPW1PW91 2.0945
13
2.1536
24
2.0290
13
2.1614
23
2.0467
24
2.0469
24
2.0464
24
2.0428
24
2.0412
23
2.0389
23
  2.0590
5
2.0640
24
2.0465
20
  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 2.1107
13
2.1701
23
2.0470
13
2.1809
13
2.0645
23
2.0646
23
2.0645
23
2.0613
23
2.0615
23
2.0566
23
2.0551
12
2.0764
5
2.0818
20
2.0608
23
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
2.0535
2
2.0496
2
2.0184
24
2.0484
2
  2.0615
2
2.0723
2
2.0196
24
2.0460
2
2.0756
2
2.0194
24
2.0461
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
Moller Plesset perturbation MP2 2.0947
13
2.1839
24
2.0266
24
2.1944
24
2.0172
24
2.0388
24
2.0381
24
2.0138
24
2.0341
24
2.0397
24
  2.0487
24
2.0640
24
2.0453
20
2.0233
8
2.0809
17
2.0405
15
2.0329
7
2.0343
21
2.0415
2
MP2=FULL 2.0937
13
2.1902
20
2.0201
13
2.1903
13
2.0378
24
2.0365
24
2.0358
24
2.0334
24
2.0277
13
2.0281
17
  2.0526
5
2.0644
20
2.0330
17
2.0170
8
2.0885
11
2.0203
12
2.0080
7
2.0252
21
2.0350
2
MP3         2.0399
23
  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   2.1911
13
    2.0489
20
    2.0733
2
2.0364
13
    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   2.1745
13
2.0219
13
2.1858
13
2.0389
24
    2.0342
15
                       
CISD   2.1768
13
2.0228
13
2.1881
13
2.0397
24
    2.0298
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) 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   2.1924
24
2.0274
13
2.2013
13
2.0454
24
2.0395
13
2.0475
17
2.0432
20
2.0387
21
2.0385
14
  2.0592
5
2.0749
17
2.0485
17
  2.0830
5
2.0516
9
  2.0556
3
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   2.1825
13
2.0246
13
2.1944
13
2.0429
24
2.0366
13
2.0352
13
2.0371
15
2.0282
10
2.0324
10
  2.0570
5
2.0695
16
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 2.1739
24
2.0574
24
2.1753
24
2.0576
24
2.1423
24
2.1585
24
density functional B1B95 2.1949
13
2.0749
12
       
B3LYP 2.2020
24
2.0789
24
2.1999
24
2.0785
24
2.1679
24
2.1793
24
wB97X-D 2.1762
2
2.0732
2
2.1740
2
2.0719
2
2.1478
2
2.1573
2
Moller Plesset perturbation MP2 2.2060
24
2.0587
24
2.2063
24
2.0569
24
2.1664
24
2.1834
24
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.