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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 1.6891
14
PM3 1.5557
14
PM6 1.5857
46
composite G2 1.5662
42
G3 1.5496
43
G3B3 1.6124
47
G3MP2 1.5428
3
G4 1.5709
45
CBS-Q 1.5499
43
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.9541
41
1.9002
39
1.5697
44
2.0007
35
1.5571
49
1.5469
43
1.5524
35
1.5896
43
1.5408
42
1.5209
43
1.5275
13
1.5600
47
1.6060
43
1.5296
45
1.5462
18
1.5494
40
1.5106
40
1.5384
13
1.5997
3
1.4692
22
1.5436
2
1.5417
8
1.4802
7
1.5570
3
ROHF 1.7774
1
1.7531
7
1.6411
7
1.8048
3
1.5998
8
1.6145
7
1.6138
7
1.6159
7
1.6912
3
1.7130
1
    1.6295
7
1.5937
7
1.6754
2
1.7078
2
1.6800
2
1.6752
2
    1.4495
1
    1.5166
2
density functional LSDA 1.8268
40
1.6821
43
1.6150
43
1.7808
42
1.6010
43
1.6008
43
1.6028
43
1.6083
43
1.6078
43
1.5679
42
1.5615
2
1.6384
15
1.6156
43
1.5783
43
1.5321
4
1.6098
41
1.5681
21
1.5320
4
1.6274
3
1.5009
6
1.5631
2
1.5742
7
1.5272
7
1.5600
3
SVWN   1.7475
39
    1.5964
37
1.6257
15
1.5965
39
1.6378
15
1.6358
15
1.5927
15
1.5615
2
1.6023
36
1.6416
15
1.6019
15
  1.6384
14
1.5482
11
  1.5932
2
1.5009
6
1.5631
2
1.5518
6
1.5021
6
1.5600
3
BLYP 1.8855
40
1.8137
43
1.6759
40
1.8396
43
1.6116
49
1.6573
43
1.6618
43
1.6707
40
1.6681
43
1.6257
43
1.6045
2
1.7050
15
1.6732
43
1.6357
40
  1.6816
15
1.6205
4
  1.6815
3
1.5476
6
1.6060
2
1.6281
7
1.5760
7
1.6054
3
B1B95 1.8239
35
1.6660
36
1.6242
36
1.7929
33
1.5936
35
1.6136
36
1.6197
33
1.6188
36
1.6182
36
1.5688
35
1.4723
1
1.6108
15
1.6318
33
1.5915
36
1.4961
5
1.6195
34
1.5365
28
1.4960
5
1.6260
3
1.5042
7
1.5653
2
1.5637
7
1.5210
7
1.5632
3
B3LYP 1.8506
42
1.7772
42
1.6307
40
1.8026
40
1.6262
45
1.6174
43
1.6283
45
1.6244
43
1.6259
36
1.5955
47
1.6145
13
1.6372
47
1.6321
43
1.6018
45
1.5912
12
1.6378
38
1.5884
44
1.5900
13
1.6483
3
1.5438
22
1.5832
2
1.5930
8
1.5463
8
1.5819
3
B3LYPultrafine   1.7472
4
    1.6177
43
1.6183
4
1.7044
11
1.6306
4
    1.5817
2
1.6192
4
1.6363
4
1.6274
14
  1.6225
4
1.5740
45
  1.6113
2
1.5850
2
1.5833
2
1.6286
2
1.5857
2
1.5820
3
B3PW91 1.8466
37
1.7558
43
1.6171
40
1.7880
40
1.6067
40
1.6064
40
1.6046
43
1.6090
43
1.6102
36
1.5731
43
1.5717
2
1.6254
15
1.6176
43
1.5819
40
  1.6333
15
1.5675
8
  1.6346
3
1.5036
6
1.5730
2
1.5747
7
1.5305
7
1.5710
3
mPW1PW91 1.8399
36
1.7502
43
1.6063
37
1.7820
40
1.6010
40
1.6006
40
1.6021
40
1.6011
43
1.6008
43
1.5732
40
1.5666
2
1.6148
15
1.6105
43
1.5754
43
  1.6344
28
1.5499
14
  1.6279
3
1.4973
6
1.5677
2
1.5669
7
1.5240
7
1.5661
3
M06-2X 1.8067
10
1.7601
13
1.5747
49
1.7871
13
1.5908
40
1.6003
16
1.6157
13
1.6025
16
1.6009
16
1.5708
20
1.5661
2
1.5998
15
1.6253
13
1.5847
17
  1.6024
14
1.5282
15
  1.6230
3
1.5198
7
1.5667
2
1.5581
7
1.5202
7
1.5641
3
PBEPBE 1.8724
34
1.7997
37
1.6484
30
1.8211
30
1.6352
40
1.6349
40
1.6355
43
1.6420
43
1.6415
43
1.6036
43
1.6061
13
1.6751
15
1.6476
43
1.6098
43
1.5474
5
1.6745
19
1.6208
19
1.5471
5
1.6575
3
1.5550
7
1.5892
2
1.6032
7
1.5559
7
1.5872
3
PBEPBEultrafine   1.7744
4
    1.6532
15
1.6729
4
1.6806
5
1.6965
4
    1.5879
2
1.6811
4
1.6912
4
1.6454
4
  1.6720
4
1.6378
4
  1.6211
2
1.5927
2
1.5894
2
1.6395
2
1.5935
2
1.5873
3
PBE1PBE 1.8169
8
1.5567
8
1.5567
8
1.7454
8
1.5877
39
1.5491
8
1.5482
8
1.5501
8
1.5502
8
1.5220
8
1.5657
2
1.5539
8
1.5633
8
1.5255
8
  1.5616
8
1.5255
8
  1.5910
2
1.4967
6
1.5668
2
1.5415
6
1.4974
6
1.5650
3
HSEh1PBE 1.8700
13
1.7337
39
1.6441
13
1.8167
13
1.5994
36
1.6282
13
1.6014
36
1.6195
16
1.6180
16
1.5866
16
1.5668
2
1.6159
15
1.6417
13
1.5735
39
  1.6181
14
1.5293
11
  1.6284
3
1.5237
7
1.5679
2
1.5672
7
1.5244
7
1.5662
3
TPSSh 1.7906
3
1.7493
4
1.6350
4
1.7815
4
1.5902
49
1.6226
4
1.5903
49
1.6433
4
1.5640
3
1.5723
48
1.5822
2
1.6229
4
1.6456
4
1.5759
49
1.5889
2
1.6251
4
1.5867
4
1.5881
2
1.6114
2
1.5850
2
1.5833
2
1.6285
2
1.5856
2
1.5822
3
wB97X-D 1.7861
4
1.7225
4
1.5906
49
1.7417
4
1.5774
49
1.5918
4
1.5778
49
1.5936
4
1.5778
49
1.5704
4
1.5659
2
1.5810
49
1.5790
49
1.5643
49
1.5720
2
1.5983
4
1.5644
49
1.5715
2
1.5905
2
1.5682
2
1.5673
2
1.6074
2
1.5688
2
1.5678
2
B97D3 1.8250
2
1.6673
47
1.6695
2
1.7797
2
1.5973
47
1.6305
2
1.6217
2
1.6338
2
1.5973
47
1.6071
2
1.5849
2
1.6299
2
1.6420
2
1.6027
2
1.5937
2
1.6298
2
1.5840
47
1.5922
2
1.6189
2
1.5890
2
1.5860
2
1.6380
2
1.5901
2
1.5866
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.8790
31
1.7510
45
1.6150
42
1.7719
39
1.5805
49
1.5886
43
1.5995
45
1.5774
49
1.5862
43
1.5634
38
1.5715
2
1.6006
47
1.6028
43
1.5710
45
1.5786
5
1.6145
38
1.5538
30
1.5778
5
1.6414
3
1.5080
24
1.5738
2
1.5792
8
1.5329
8
1.5671
3
MP2=FULL 1.8552
29
1.7577
41
1.6088
31
1.7752
29
1.5928
45
1.5865
43
1.5989
42
1.5857
43
1.5827
36
1.5507
36
1.5685
2
1.6192
15
1.6133
40
1.5543
41
1.5753
5
1.6501
23
1.5632
25
1.5801
4
1.6403
3
1.5049
24
1.5699
2
1.5784
8
1.5304
8
1.5646
3
ROMP2 1.8202
2
1.7953
2
1.7626
1
1.8672
2
1.6810
2
1.6810
2
1.6786
2
1.7099
2
1.7099
2
1.6730
2
  1.7166
1
1.7315
2
1.6647
2
  1.7087
2
1.6405
1
1.6351
1
    1.5738
2
    1.5163
2
MP3         1.5796
43
  1.5741
49
      1.5673
2
1.5897
4
1.6039
4
1.5654
4
        1.5999
2
1.6087
3
1.5699
2
1.6135
2
1.5700
2
1.5714
3
MP3=FULL   1.7327
4
1.6192
4
1.7496
4
1.5733
49
1.5895
4
1.5738
49
1.5849
4
1.5849
4
1.5636
4
1.5643
2
1.5890
4
1.6028
4
1.5628
4
  1.5565
3
1.5757
2
  1.5987
2
1.5669
2
1.5653
2
1.6123
2
1.5678
2
1.5689
3
MP4   1.7501
17
    1.6301
39
    1.6992
3
1.6088
31
  1.5877
2
1.6097
4
1.6230
4
1.6219
28
  1.5795
3
1.6003
2
  1.6599
3
1.5431
7
1.5906
2
1.6722
3
1.5432
7
1.5843
3
MP4=FULL   1.8744
2
    1.6054
4
      1.6096
4
  1.6786
1
  1.6217
4
1.5796
4
  1.5773
3
1.5958
2
  1.6210
2
1.5877
2
1.5857
2
1.6351
2
1.5886
2
1.5819
3
B2PLYP 1.7959
3
1.7415
4
1.6347
4
1.7562
4
1.5689
32
1.6092
4
1.6182
7
1.6135
4
1.5849
6
1.5730
8
1.5812
2
1.6083
4
1.6246
4
1.5665
37
  1.6152
4
1.5714
8
  1.6120
2
1.5843
2
1.5833
2
1.6289
2
1.5846
2
1.5788
3
B2PLYP=FULL 1.7958
3
1.7099
7
1.6346
4
1.7562
4
1.6018
7
1.6085
4
1.5996
7
1.6136
4
1.6136
4
1.5831
4
1.5803
2
1.6082
4
1.6243
4
1.5807
4
  1.6145
4
1.5784
4
  1.6116
2
1.5832
2
1.5819
2
1.6285
2
1.5840
2
1.5781
3
B2PLYP=FULLultrafine 1.7959
3
1.7416
4
1.6346
4
1.7558
4
1.6152
14
1.6087
4
1.6049
4
1.6140
4
1.6140
4
1.5834
4
1.5803
2
1.6084
4
1.6247
4
1.5807
4
  1.6145
4
1.5786
4
  1.6117
2
1.5833
2
1.5820
2
1.6287
2
1.5841
2
1.5829
2
Configuration interaction CID   1.7497
32
1.5845
32
1.7823
31
1.5659
43
    1.5646
35
    1.5521
2
              1.5848
2
1.5545
2
1.5540
2
1.5989
2
1.5543
2
1.5586
3
CISD   1.7658
34
1.5899
32
1.7902
31
1.5723
40
1.7054
1
  1.5580
32
    1.5538
2
              1.5882
2
1.5562
2
1.5556
2
1.6024
2
1.5560
2
1.5594
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.7877
28
1.6255
31
1.8433
18
1.6122
40
1.5955
32
1.6092
39
1.6037
39
1.5876
41
1.5610
36
1.5782
2
1.6199
15
1.6452
32
1.5895
31
  1.6416
17
1.5576
15
  1.6529
3
1.5340
8
1.5807
2
1.5804
7
1.5270
7
1.5807
3
QCISD(T)         1.6207
39
  1.5287
4
1.6415
6
1.5141
4
  1.5874
2
1.6392
15
1.6592
25
1.5980
24
  1.6658
16
1.5657
8
  1.6641
3
1.5364
7
1.5898
2
1.5936
7
1.5383
7
1.5875
3
QCISD(T)=FULL         1.6138
4
  1.6123
4
      1.5839
2
  1.6343
4
1.5830
4
1.5858
2
1.6249
4
1.6331
3
1.5850
2
1.6258
2
1.5869
2
1.5848
2
1.6429
2
1.5877
2
1.5870
2
Coupled Cluster CCD   1.7575
32
1.5995
32
1.7828
32
1.5805
43
1.5767
32
1.5788
32
1.5818
35
1.5712
32
1.5454
32
1.5680
2
1.6023
15
1.6306
29
1.5712
25
  1.6255
19
1.5404
15
  1.6399
3
1.6009
4
1.5705
2
1.5656
7
1.6087
3
1.5712
3
CCSD         1.5956
43
    1.6748
2
  1.5667
8
1.5745
2
1.6014
4
1.6407
19
1.5870
23
1.5762
2
1.6134
4
1.5863
7
1.5758
2
1.6120
2
1.4968
6
1.5770
2
1.5496
6
1.4968
6
1.5763
3
CCSD=FULL         1.5880
8
        1.5627
8
1.5709
2
1.6004
4
1.6156
4
1.5628
8
1.5725
2
1.6108
4
1.5831
7
1.5715
2
1.6102
2
1.5736
2
1.5717
2
1.6252
2
1.5741
2
1.5731
3
CCSD(T)   1.8715
1
    1.6053
41
1.6714
9
1.6255
9
1.6534
7
1.5777
7
1.6020
2
1.5828
3
1.6347
15
1.6632
23
1.6162
30
1.5928
4
1.6628
19
1.5672
9
1.5568
3
1.6625
3
1.5366
7
1.5879
2
1.5977
8
1.5426
8
1.5853
3
CCSD(T)=FULL         1.6476
21
          1.5820
2
1.6333
15
1.6621
20
1.5981
15
1.5534
3
1.6844
12
1.6319
3
1.5529
3
1.6609
3
1.5385
8
1.5829
2
1.6670
4
1.5395
8
1.5828
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(D+d)Z cc-pV(T+d)Z aug-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 1.9675
40
1.5610
42
2.0554
40
1.5589
42
1.9728
39
2.2407
41
density functional B1B95 1.8329
11
1.6559
11
1.8179
1
1.7123
1
1.8199
1
1.8186
1
B3LYP 1.8218
40
1.6388
39
1.8151
40
1.6334
42
1.7786
35
1.7915
37
wB97X-D 1.7526
4
1.6050
4
1.7475
4
1.6027
4
1.7454
4
1.7399
4
Moller Plesset perturbation MP2 1.7797
34
1.6084
42
1.7578
35
1.6053
42
1.7777
33
1.8052
37
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.