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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 O-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 1.6865
11
PM3 1.5600
11
PM6 1.5890
43
composite G2 1.5694
39
G3 1.5515
40
G3B3 1.6163
44
G3MP2 1.5428
3
G4 1.5731
42
CBS-Q 1.5518
40
molecular mechanics DREIDING 1.6465
1

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.9313
38
1.8961
37
1.5709
41
2.0046
33
1.5595
46
1.5488
40
1.5555
32
1.5951
40
1.5427
39
1.5227
40
1.5247
11
1.5624
44
1.6116
40
1.5318
42
1.5462
16
1.5508
37
1.5115
37
1.5369
11
1.6688
1
1.4618
20
1.5279
6
1.4549
5
1.5834
1
ROHF 1.7232
3
1.7160
9
1.5857
9
1.7282
5
1.5563
10
1.5629
9
1.5622
9
1.5617
9
1.5634
5
1.4762
3
    1.5764
9
1.5425
9
1.5149
4
1.5530
4
1.5219
4
1.5148
4
        1.5834
1
density functional LSDA 1.8306
37
1.6899
40
1.6177
40
1.7862
39
1.6046
40
1.6044
40
1.6070
40
1.6126
40
1.6120
40
1.5709
39
  1.6599
12
1.6194
40
1.5820
40
1.5321
4
1.6139
38
1.5751
18
1.5320
4
1.6959
1
1.4688
4
1.5589
5
1.5116
5
1.5519
1
SVWN   1.7511
36
    1.6001
34
1.6437
12
1.6006
36
1.6594
12
1.6570
12
1.6086
12
  1.6023
36
1.6609
12
1.6204
12
  1.6604
11
1.5565
8
    1.4688
4
1.5215
4
1.4701
4
1.5519
1
BLYP 1.8905
37
1.8182
40
1.6796
37
1.8464
40
1.6126
46
1.6619
40
1.6673
40
1.6767
37
1.6735
40
1.6299
40
  1.7324
12
1.6781
40
1.6412
37
  1.7029
12
1.7878
1
  1.7596
1
1.5160
4
1.6145
5
1.5618
5
1.6027
1
B1B95 1.8283
32
1.6747
33
1.6291
33
1.8015
30
1.5982
32
1.6199
33
1.6276
30
1.6258
33
1.6251
33
1.5731
32
  1.6271
12
1.6395
30
1.5978
33
1.4961
5
1.6261
31
1.5383
25
1.4960
5
1.6980
1
1.4794
5
1.5467
5
1.5027
5
1.5586
1
B3LYP 1.8551
39
1.7818
39
1.6338
37
1.8088
37
1.6306
42
1.6214
40
1.6332
42
1.6290
40
1.6316
33
1.5992
44
1.6205
11
1.6421
44
1.6364
40
1.6062
42
1.5917
10
1.6436
35
1.5921
41
1.5904
11
1.7228
1
1.5397
20
1.5813
6
1.5331
6
1.5782
1
B3LYPultrafine   1.8375
1
    1.6217
40
1.7803
1
1.7586
8
1.8340
1
      1.7807
1
1.8201
1
1.6512
11
  1.7812
1
1.5765
42
          1.5782
1
B3PW91 1.8523
34
1.7597
40
1.6201
37
1.7940
37
1.6110
37
1.6107
37
1.6088
40
1.6134
40
1.6156
33
1.5762
40
  1.6431
12
1.6216
40
1.5861
37
  1.6517
12
1.5900
5
  1.7070
1
1.4682
4
1.5584
5
1.5127
5
1.5659
1
mPW1PW91 1.8457
33
1.7541
40
1.6093
34
1.7880
37
1.6053
37
1.6049
37
1.6068
37
1.6054
40
1.6050
40
1.5770
37
  1.6314
12
1.6145
40
1.5791
40
  1.6441
25
1.5567
11
  1.6995
1
1.4616
4
1.5501
5
1.5059
5
1.5620
1
M06-2X 1.8174
7
1.7801
10
1.5752
46
1.8113
10
1.5948
37
1.6138
13
1.6386
10
1.6172
13
1.6152
13
1.5795
17
  1.6140
12
1.6475
10
1.5980
14
  1.6168
11
1.5297
12
  1.6925
1
1.5009
5
1.5403
5
1.5014
5
1.5582
1
PBEPBE 1.8790
31
1.8056
34
1.6528
27
1.8307
27
1.6399
37
1.6396
37
1.6404
40
1.6468
40
1.6464
40
1.6073
40
1.6094
11
1.6997
12
1.6521
40
1.6141
40
1.5474
5
1.6924
16
1.6342
16
1.5471
5
1.7317
1
1.5400
5
1.5888
5
1.5408
5
1.5820
1
PBEPBEultrafine   1.8971
1
    1.6721
12
1.9593
1
1.8454
2
2.0527
1
      1.9921
1
2.0001
1
1.9256
1
  1.9488
1
1.9022
1
          1.5820
1
PBE1PBE 1.8429
5
1.5474
5
1.5474
5
1.7684
5
1.5911
36
1.5508
5
1.5515
5
1.5538
5
1.5540
5
1.5201
5
  1.5575
5
1.5676
5
1.5257
5
  1.5667
5
1.5262
5
    1.4610
4
1.5084
4
1.4618
4
1.5605
1
HSEh1PBE 1.8984
10
1.7366
36
1.6653
10
1.8490
10
1.6041
33
1.6524
10
1.6067
33
1.6366
13
1.6347
13
1.6006
13
  1.6325
12
1.6669
10
1.5775
36
  1.6355
11
1.5308
8
  1.7002
1
1.5056
5
1.5503
5
1.5064
5
1.5621
1
TPSSh   1.8376
1
1.7506
1
1.9458
1
1.5918
46
1.7938
1
1.5922
46
1.8812
1
  1.5743
45
  1.7927
1
1.8537
1
1.5781
46
  1.7885
1
1.7266
1
          1.5794
1
wB97X-D 1.8007
1
1.8061
1
1.5919
46
1.8544
1
1.5794
46
1.7291
1
1.7269
1
1.7441
1
1.5800
46
1.7068
1
  1.7316
1
1.7499
1
1.5668
46
  1.7345
1
1.5670
46
           
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.8708
29
1.7528
43
1.6178
39
1.7750
37
1.5825
46
1.5916
40
1.6032
42
1.5797
46
1.5894
40
1.5665
35
  1.6042
44
1.6061
40
1.5737
42
1.5817
3
1.6193
35
1.5568
27
1.5808
3
1.7180
1
1.5020
22
1.5669
6
1.5192
6
1.5539
1
MP2=FULL 1.8661
27
1.7598
39
1.6121
28
1.7874
26
1.5960
42
1.5895
40
1.6031
39
1.5890
40
1.5863
33
1.5532
33
  1.6371
12
1.6177
37
1.5567
38
1.5780
3
1.6640
20
1.5687
22
1.5900
2
1.7169
1
1.4988
22
1.5663
6
1.5164
6
1.5511
1
ROMP2 1.7878
4
1.7953
2
1.6025
3
1.7684
4
1.5865
4
1.5865
4
1.5859
4
1.5941
4
1.5941
4
1.5599
4
  1.7166
1
1.6166
4
1.5599
4
1.4405
2
1.6091
4
1.5185
3
1.5059
3
        1.5549
1
MP3         1.5820
40
  1.5760
46
        1.7209
1
1.7427
1
1.6961
1
          1.6857
1
    1.5748
1
MP3=FULL   1.8231
1
1.7438
1
1.8472
1
1.5750
46
1.7203
1
1.5757
46
1.7266
1
1.7266
1
1.6971
1
  1.7205
1
1.7417
1
1.6948
1
                1.5720
1
MP4   1.7421
16
    1.6353
36
    1.6992
3
1.6134
28
    1.7279
1
1.7482
1
1.6313
25
        1.7344
1
1.5239
5
1.7436
1
1.5241
5
1.5722
1
MP4=FULL   1.8714
1
    1.7272
1
      1.7432
1
      1.7469
1
1.6971
1
                1.5694
1
B2PLYP 1.8113
1
1.8380
1
1.7549
1
1.8703
1
1.5695
29
1.7476
1
1.6618
4
1.7694
1
1.6082
3
1.5931
5
  1.7384
1
1.7733
1
1.5689
34
  1.7455
1
1.5911
5
          1.5694
1
B2PLYP=FULL 1.8113
1
1.7103
4
1.7548
1
1.8706
1
1.6314
4
1.7469
1
1.6298
4
1.7703
1
1.7703
1
1.7183
1
  1.7384
1
1.7732
1
1.7083
1
  1.7446
1
1.7018
1
          1.5688
1
B2PLYP=FULLultrafine 1.8115
1
1.8377
1
1.7550
1
1.8691
1
1.6295
11
1.7472
1
1.7409
1
1.7713
1
1.7713
1
1.7187
1
  1.7388
1
1.7743
1
1.7081
1
  1.7446
1
1.7022
1
           
Configuration interaction CID   1.7531
29
1.5863
29
1.7873
28
1.5682
40
    1.5683
32
                            1.5682
1
CISD   1.7704
31
1.5918
29
1.7958
28
1.5750
37
1.7054
1
  1.5611
29
                            1.5675
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.7855
26
1.6272
28
1.8458
16
1.6160
37
1.5986
29
1.6131
36
1.6074
36
1.5899
38
1.5633
33
  1.6335
12
1.6520
29
1.5955
28
  1.6555
14
1.5635
12
  1.7242
1
1.5183
6
1.5590
5
1.5054
5
1.5812
1
QCISD(T)         1.6246
36
  1.5287
4
1.7130
3
1.5141
4
    1.6550
12
1.6686
22
1.6057
21
  1.6840
13
1.5539
6
  1.7374
1
1.5147
5
1.5732
5
1.5175
5
1.5836
1
QCISD(T)=FULL         1.7413
1
  1.7399
1
          1.7724
1
1.7110
1
  1.7462
1
1.7065
1
           
Coupled Cluster CCD   1.7620
29
1.6015
29
1.7891
29
1.5828
40
1.5796
29
1.5822
29
1.5857
32
1.5744
29
1.5477
29
  1.6161
12
1.6390
26
1.5778
22
  1.6380
16
1.5448
12
  1.7176
1
1.6306
2
1.5459
5
1.6843
1
1.5729
1
CCSD         1.5983
40
    1.6748
2
  1.5878
5
  1.7284
1
1.6536
16
1.5955
20
  1.7400
1
1.5858
5
    1.4564
4
1.5107
4
1.4566
4
1.5756
1
CCSD=FULL         1.6061
5
        1.5840
5
  1.7271
1
1.7509
1
1.5843
5
  1.7371
1
1.5832
5
          1.5723
1
CCSD(T)   1.8715
1
    1.6080
38
1.7216
6
1.6252
7
1.7182
4
1.5568
5
  1.5777
1
1.6503
12
1.6748
20
1.6245
27
1.5984
2
1.6776
16
1.5581
7
1.4959
1
1.7371
1
1.5157
5
1.5830
6
1.5273
6
1.5812
1
CCSD(T)=FULL         1.6607
18
            1.6488
12
1.6758
17
1.6131
12
1.4925
1
1.7188
9
1.7073
1
1.4923
1
1.7357
1
1.5230
6
1.6940
2
1.5239
6
1.5786
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 1.9187
37
1.5629
39
2.0621
38
1.5608
39
1.9692
37
2.0561
38
density functional B1B95 1.8329
11
1.6559
11
1.8179
1
1.7123
1
1.8199
1
1.8186
1
B3LYP 1.8288
37
1.6437
36
1.8220
37
1.6378
39
1.7834
32
1.7976
34
wB97X-D 1.8541
1
1.7301
1
1.8516
1
1.7301
1
1.8587
1
1.8573
1
Moller Plesset perturbation MP2 1.7771
33
1.6118
39
1.7548
34
1.6087
39
1.7749
32
1.8033
36
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.