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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 1.6428
7
PM3 1.5638
18
PM6 1.5823
41
composite G2 1.5651
38
G3 1.5468
39
G3B3 1.6110
42
G4 1.5660
40
CBS-Q 1.5428
38
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 1.9372
37
1.9283
36
1.5676
40
2.1600
32
1.5418
81
1.5443
39
1.5502
41
1.5917
39
1.5379
38
1.5177
39
1.5294
12
1.5490
46
1.6084
39
1.5274
41
1.5485
17
1.5492
37
1.5098
37
1.5410
12
1.6688
1
1.4668
22
1.5426
7
1.4766
6
1.5834
1
ROHF 1.7232
3
1.7142
9
1.5832
9
1.7165
4
1.5518
10
1.5578
9
1.5571
9
1.5566
9
1.5371
4
1.4762
3
    1.5715
9
1.5372
9
1.5149
4
1.5530
4
1.5219
4
1.5148
4
        1.5834
1
density functional LSDA 1.8313
35
1.6867
38
1.6108
38
1.7787
37
1.5944
38
1.5942
38
1.5972
38
1.5998
38
1.5992
38
1.5640
38
  1.6355
11
1.6085
38
1.5720
38
1.5321
4
1.6067
37
1.5597
17
1.5320
4
1.6959
1
1.4688
4
1.5589
5
1.5116
5
1.5519
1
SVWN   1.7251
39
    1.5832
37
1.6220
11
1.5820
39
1.6296
11
1.6270
11
1.5883
11
    1.6362
11
1.5992
11
  1.6386
10
1.5165
7
    1.4688
4
1.5215
4
1.4701
4
1.5519
1
BLYP 1.8896
36
1.8135
39
1.6732
36
1.8380
39
1.6502
39
1.6500
39
1.6557
39
1.6615
36
1.6594
39
1.6182
39
  1.7056
11
1.6658
39
1.6282
36
  1.6751
12
    1.7596
1
1.5160
4
1.6145
5
1.5618
5
1.6027
1
B1B95 1.8277
31
1.6732
32
1.6233
32
1.7958
29
1.5902
31
1.6129
32
1.6201
29
1.6181
32
1.6175
32
1.5651
31
  1.6170
11
1.6315
29
1.5909
32
1.4961
5
1.6215
31
1.5362
16
1.4960
5
1.6980
1
1.4794
5
1.5467
5
1.5027
5
1.5586
1
B3LYP 1.8546
38
1.7783
38
1.6278
36
1.8030
36
1.6242
41
1.6144
39
1.6268
41
1.6207
39
1.6019
28
1.5838
39
1.6168
12
1.6243
46
1.6288
39
1.6001
41
1.5910
11
1.6391
35
1.5953
34
1.5897
12
1.7228
1
1.5389
22
1.5879
7
1.5400
7
1.5782
1
B3LYPultrafine         1.6146
39
  1.7562
7
            1.6427
10
    1.5697
40
          1.5782
1
B3PW91 1.8561
29
1.7561
39
1.6142
36
1.7880
36
1.6036
36
1.6033
36
1.6019
39
1.6052
38
1.5870
28
1.5692
39
  1.6316
11
1.6140
39
1.5790
36
  1.6384
12
    1.7070
1
1.4682
4
1.5584
5
1.5127
5
1.5659
1
mPW1PW91 1.8500
28
1.7508
39
1.5975
29
1.7829
36
1.5984
36
1.5980
36
1.5999
36
1.5982
39
1.5978
39
1.5700
36
  1.6208
11
1.6076
39
1.5728
39
  1.6383
25
1.5417
10
  1.6995
1
1.4616
4
1.5501
5
1.5059
5
1.5620
1
M06-2X 1.8319
5
1.7764
8
1.6364
8
1.8104
8
1.5774
39
1.5976
11
1.6228
8
1.6001
11
1.5978
11
1.5714
11
  1.6052
11
1.6304
8
1.6002
8
  1.6070
10
1.4952
7
  1.6925
1
1.5009
5
1.5403
5
1.5014
5
1.5582
1
PBEPBE 1.8827
26
1.8000
33
1.6428
25
1.8201
25
1.6274
36
1.6272
36
1.6291
39
1.6330
39
1.6325
39
1.5963
39
1.6070
12
1.6729
11
1.6399
39
1.6030
39
1.5474
5
1.6756
15
1.6254
19
1.5471
5
1.7317
1
1.5473
6
1.5888
5
1.5408
5
1.5820
1
PBEPBEultrafine         1.6465
22
  1.7369
1
                              1.5820
1
PBE1PBE 1.8528
4
1.5023
4
1.5023
4
1.7372
4
1.5781
39
1.5022
4
1.5037
4
1.4980
4
1.4982
4
1.4705
4
  1.5100
4
1.5151
4
1.4791
4
  1.5213
4
1.4806
4
    1.4610
4
1.5084
4
1.4618
4
1.5605
1
HSEh1PBE 1.9225
8
1.7879
11
1.6470
8
1.8444
8
1.5831
35
1.6329
8
1.6375
8
1.6155
11
1.6133
11
1.5814
11
  1.6214
11
1.6455
8
1.5892
11
  1.6235
10
1.5047
7
  1.7002
1
1.5056
5
1.5503
5
1.5064
5
1.5621
1
TPSSh         1.5847
44
  1.5852
44
            1.5719
44
                1.5794
1
Moller Plesset perturbation MP2 1.8847
24
1.7471
42
1.6112
38
1.7681
36
1.5827
48
1.5854
39
1.6150
55
1.5860
37
1.5828
39
1.5550
33
  1.5893
46
1.5998
39
1.5580
48
1.5817
3
1.6165
34
1.5705
21
1.5808
3
1.7180
1
1.5020
22
1.5743
7
1.5248
7
1.5539
1
MP2=FULL 1.9004
22
1.7535
37
1.6003
26
1.7813
24
1.5807
48
1.5833
39
1.5971
38
1.5824
39
1.5771
28
1.5430
27
  1.6300
11
1.6112
36
1.5498
37
1.5780
3
1.6614
19
1.5506
15
1.5900
2
1.7169
1
1.4988
22
1.5736
7
1.5220
7
1.5511
1
ROMP2 1.7828
3
1.8281
1
1.5224
2
1.7377
3
1.5412
3
1.5412
3
1.5426
3
1.5471
3
1.5471
3
1.5133
3
    1.5750
3
1.5173
3
1.4405
2
1.5737
3
1.5185
3
1.5059
3
        1.5549
1
MP3         1.5760
39
  1.5699
44
                        1.6857
1
    1.5748
1
MP3=FULL         1.5690
44
  1.5697
44
                              1.5720
1
MP4   1.7236
14
    1.6295
35
    1.6806
4
1.6035
26
        1.6285
24
        1.7344
1
1.5239
5
1.7436
1
1.5241
5
1.5722
1
MP4=FULL                                             1.5694
1
B2PLYP         1.5661
28
                1.5647
33
                1.5694
1
B2PLYP=FULL                                             1.5688
1
B2PLYP=FULLultrafine         1.6177
10
                                   
Configuration interaction CID   1.7488
27
1.5754
27
1.7842
26
1.5628
39
    1.5615
31
                            1.5682
1
CISD   1.7673
29
1.5811
27
1.7929
26
1.5694
36
1.7054
1
  1.5507
27
                            1.5675
1
Quadratic configuration interaction QCISD   1.7778
24
1.6165
26
1.8425
14
1.6126
36
1.5892
27
1.6071
35
1.6010
35
1.5820
36
1.5535
27
  1.6249
11
1.6452
28
1.5972
24
  1.6492
13
1.5465
7
  1.7242
1
1.5183
6
1.5590
5
1.5054
5
1.5812
1
QCISD(T)         1.6085
39
  1.5287
4
1.6702
3
1.5141
4
    1.6470
11
1.6591
20
1.5947
19
  1.6786
12
1.5232
5
  1.7374
1
1.5147
5
1.5732
5
1.5175
5
1.5836
1
Coupled Cluster CCD   1.7562
27
1.5900
27
1.7841
27
1.5780
39
1.5692
27
1.5722
27
1.5781
31
1.5635
27
1.5366
27
  1.6066
11
1.6264
28
1.5665
20
  1.6318
15
1.5314
11
  1.7176
1
1.6306
2
1.5459
5
1.6843
1
1.5729
1
CCSD         1.5942
39
    1.6587
3
        1.6406
14
1.5919
14
          1.4564
4
1.5107
4
1.4566
4
1.5756
1
CCSD=FULL                                             1.5723
1
CCSD(T)   1.8453
2
    1.5936
41
1.7029
6
1.6257
8
1.6851
4
1.5696
6
  1.5777
2
1.6418
11
1.6640
19
1.6168
26
1.5984
2
1.6754
17
1.5626
8
1.4959
1
1.7371
1
1.5271
6
1.5918
7
1.5354
7
1.5812
1
CCSD(T)=FULL         1.6426
18
            1.6402
11
1.6631
16
1.5940
11
1.4925
1
1.7188
9
1.7073
1
1.4923
1
1.7357
1
1.5230
6
1.6770
3
1.5321
7
1.5786
1

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 1.9266
35
1.5585
38
2.2323
37
1.5563
38
1.9802
35
2.1700
37
density functional B1B95 1.8258
12
1.6559
11
1.8179
1
1.7123
1
1.8199
1
1.8186
1
B3LYP 1.8243
36
1.6372
35
1.8174
36
1.6316
38
1.7767
30
1.7914
33
Moller Plesset perturbation MP2 1.7688
32
1.6058
38
1.7464
33
1.6026
38
1.7692
30
1.7964
35
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.