National Institute of Standards and Technology
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-P


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 1.4786
12
PM3 1.5071
11
PM6 1.5331
24
composite G2 1.5074
22
G3 1.5062
22
G3B3 1.5322
25
G4 1.5156
24
CBS-Q 1.5053
22

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 aug-cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 1.6183
22
1.5797
25
1.5079
25
1.6145
25
1.5024
25
1.5018
25
1.5183
20
1.4947
25
1.5000
23
1.4882
25
1.4286
4
1.5074
25
1.5197
25
1.4935
25
1.4765
12
1.5232
25
1.4912
19
1.4763
12
1.5180
10
1.5669
3
 
ROHF 1.5420
5
1.5406
5
1.4686
6
1.5638
5
1.4470
6
1.4470
6
1.4475
6
1.4381
6
1.4382
6
1.4333
5
  1.4589
1
1.4630
6
1.4398
6
1.4367
4
1.4665
6
1.4402
6
1.4367
4
  1.6288
1
 
density functional LSDA 1.6327
25
1.5665
25
1.5339
25
1.6346
25
1.5340
25
1.5337
25
1.5362
25
1.5267
25
1.5272
25
1.5165
25
  1.5726
9
1.5531
25
1.5244
25
1.4636
5
1.5556
25
1.5127
10
1.4616
5
1.5884
3
1.5914
3
 
SVWN   1.6051
23
    1.5348
23
1.5659
9
1.5368
23
1.5594
9
1.5606
9
1.5487
9
  1.5210
17
1.5850
9
1.5571
9
  1.5896
9
1.5562
5
  1.5884
3
1.5914
3
 
BLYP 1.6746
21
1.6313
25
1.5585
25
1.6651
25
1.5892
25
1.5575
25
1.5608
25
1.5511
25
1.5574
22
1.5450
22
  1.6110
8
1.5773
25
1.5480
25
  1.5147
3
    1.6177
3
1.6220
3
 
B1B95 1.6096
21
1.5363
21
1.5177
21
1.6191
21
1.5143
21
1.5148
21
1.5159
21
1.5074
21
1.5079
21
1.5003
21
  1.5665
9
1.5323
21
1.5056
21
1.4547
5
1.5346
21
1.5003
13
1.4531
5
1.5867
3
1.5891
3
 
B3LYP 1.6406
25
1.6083
25
1.5372
25
1.6405
25
1.5360
25
1.5357
25
1.5385
25
1.5292
25
1.5435
20
1.5192
25
1.4578
3
1.5430
25
1.5548
25
1.5268
25
1.5079
12
1.5646
23
1.5309
23
1.5076
12
1.5489
10
1.6000
3
 
B3LYPultrafine         1.5399
23
  1.4961
3
        1.6259
3
1.5845
5
1.5155
10
  1.5927
5
1.5261
23
  1.5967
3
1.6000
3
 
B3PW91 1.6495
20
1.6056
25
1.5346
25
1.6366
25
1.5327
25
1.5324
25
1.5344
25
1.5257
25
1.5398
20
1.5171
25
  1.5833
8
1.5514
25
1.5237
25
  1.5013
6
1.4766
1
  1.5925
3
1.5952
3
 
mPW1PW91 1.6366
21
1.6010
25
1.5426
20
1.6347
23
1.5284
25
1.5281
25
1.5301
25
1.5214
25
1.5258
23
1.5171
23
  1.5694
9
1.5469
25
1.5256
23
  1.5619
12
1.5518
5
  1.5887
3
1.5911
3
 
M06-2X 1.6441
9
1.6243
9
1.5713
25
1.6575
9
1.5245
23
1.5591
9
1.5616
9
1.5539
9
1.5548
9
1.5447
9
  1.5651
9
1.5765
9
1.5515
9
  1.5809
9
1.5490
5
  1.5897
3
1.5919
3
 
PBEPBE 1.6703
20
1.6280
23
1.5660
20
1.6703
20
1.5559
23
1.5557
23
1.5581
23
1.5489
23
1.5494
23
1.5395
23
1.4728
3
1.5937
9
1.5752
23
1.5467
23
1.4788
5
1.6108
9
1.5647
6
1.4768
5
1.6109
3
1.6145
3
 
PBEPBEultrafine         1.5397
10
            1.6395
3
1.5997
5
1.5732
5
  1.6081
5
1.5760
5
  1.6109
3
1.6145
3
 
PBE1PBE 1.6356
5
1.5605
5
1.5605
5
1.6692
5
1.5209
21
1.5595
5
1.5630
5
1.5525
5
1.5537
5
1.5439
5
  1.5658
5
1.5770
5
1.5504
5
  1.5842
5
1.5524
5
  1.5891
3
1.5917
3
 
HSEh1PBE 1.6590
9
1.6033
23
1.5623
9
1.6690
9
1.5306
23
1.5643
9
1.5323
23
1.5581
9
1.5592
9
1.5489
9
  1.5709
9
1.5832
9
1.5217
23
  1.5875
9
1.5532
5
  1.5898
3
1.5924
3
 
TPSSh   1.6999
3
1.6142
3
1.7346
3
1.5818
25
1.6160
3
1.5827
25
1.6107
3
  1.5708
25
  1.6257
3
1.6365
3
1.5759
25
  1.6470
3
1.6114
3
  1.5981
3
1.6009
3
 
wB97X-D     1.5758
25
  1.5730
25
      1.5687
25
        1.5675
25
    1.5678
25
       
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 aug-cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 1.6415
20
1.6143
25
1.5414
25
1.6446
25
1.5814
25
1.5422
24
1.5477
24
1.5737
25
1.5307
24
1.5223
25
  1.5390
25
1.5547
25
1.5309
24
1.5475
6
1.5752
23
1.5197
11
1.5485
6
1.5336
13
1.6011
3
1.4909
1
MP2=FULL 1.6413
20
1.6208
23
1.5482
22
1.6509
22
1.5412
24
1.5407
24
1.5464
24
1.5257
25
1.5448
19
1.5306
20
  1.5744
9
1.5600
23
1.5286
23
1.5440
6
1.5803
14
1.5284
7
1.5435
6
1.5296
13
1.5958
3
1.4890
1
ROMP2 1.5664
4
1.5647
4
1.5033
4
1.5818
3
1.4839
3
1.4839
3
1.4860
3
1.4735
4
1.4750
4
1.4682
3
  1.5183
1
1.5064
4
1.4730
3
1.4522
2
1.5047
3
1.4613
2
1.4527
2
     
MP3         1.5306
23
  1.5744
25
        1.6143
3
1.6284
3
1.5944
3
        1.5857
3
1.5892
3
 
MP3=FULL         1.5732
25
  1.5417
11
        1.6134
3
1.6267
3
1.5907
3
        1.5821
3
1.5848
3
 
MP4   1.6594
20
    1.5561
22
    1.4915
2
1.5447
16
    1.5791
5
1.6031
5
1.5449
21
  1.6177
5
1.5898
4
  1.6006
3
1.6064
3
 
MP4=FULL   1.6614
5
    1.5725
5
      1.5627
5
      1.6015
5
1.5673
5
  1.6148
5
1.5681
5
  1.5965
3
1.6014
3
 
B2PLYP         1.5152
15
        1.4801
1
      1.5792
17
    1.4832
1
       
B2PLYP=FULLultrafine         1.4781
3
                               
Configuration interaction CID   1.6032
21
1.5319
21
1.6455
19
1.5201
25
    1.5137
23
                    1.5800
3
1.5832
3
 
CISD   1.6069
21
1.5343
21
1.6493
19
1.5212
25
    1.5189
21
                    1.5814
3
1.5844
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   1.6183
25
1.5461
22
1.6687
22
1.5423
23
1.5438
22
1.5478
22
1.5293
23
1.5293
21
1.5329
18
  1.5736
9
1.5493
19
1.5184
16
  1.5975
9
1.5549
5
  1.5635
4
1.5956
3
 
QCISD(T)         1.5482
23
    1.5002
2
      1.5885
8
1.5670
13
1.5212
9
  1.5629
9
1.5303
8
  1.5973
3
1.6021
3
 
Coupled Cluster CCD   1.6099
22
1.5375
22
1.6491
22
1.5301
25
1.5371
22
1.5413
22
1.5211
23
1.5340
18
1.5253
18
  1.5667
9
1.5457
17
1.5156
14
  1.5587
14
1.5098
9
  1.5878
3
1.5916
3
 
CCSD         1.5328
25
    1.4753
2
  1.4742
1
  1.5870
4
1.5958
8
1.5528
9
1.5908
3
1.6144
4
1.5523
5
1.5649
2
1.5901
3
1.5940
3
 
CCSD=FULL         1.5641
5
        1.4716
1
  1.5682
5
1.5817
5
1.5454
5
1.5580
4
1.5925
5
1.5473
5
1.5873
3
1.5860
3
1.5891
3
 
CCSD(T)         1.5430
16
1.5071
2
  1.4881
2
      1.5874
8
1.5633
15
1.5308
15
1.5979
3
1.5611
11
1.5266
10
1.6002
3
1.5966
3
1.6013
3
 
CCSD(T)=FULL         1.5615
10
            1.5750
9
1.5912
9
1.5554
5
1.5664
4
1.6012
9
1.5582
5
1.5664
4
1.5924
3
1.5963
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(T+d)Z aug-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 1.6195
25
1.5189
25
1.6170
25
1.5180
25
1.6048
25
1.5977
25
density functional B1B95 1.5917
6
1.4948
6
       
B3LYP 1.6499
25
1.5528
25
1.6464
25
1.5531
25
1.6341
25
1.6260
25
Moller Plesset perturbation MP2 1.6562
25
1.5580
25
1.6525
25
1.5577
25
1.6504
25
1.6329
25
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.