National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
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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 1.4893
10
PM3 1.5186
10
PM6 1.5331
24
composite G2 1.5074
22
G3 1.5062
22
G3B3 1.5342
24
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
hartree fock HF 1.6097
21
1.5776
24
1.5064
24
1.6124
24
1.5024
25
1.5008
24
1.5179
19
1.4938
24
1.4993
22
1.4874
24
1.4286
4
1.5074
25
1.5187
24
1.4927
24
1.4739
11
1.5221
24
1.4900
18
1.4737
11
1.5180
10
1.5669
3
ROHF     1.5318
1
  1.4557
1
1.4557
1
1.4557
1
1.4485
1
1.4485
1
    1.4589
1
1.4699
1
1.4467
1
1.4404
1
1.4733
1
1.4467
1
1.4402
1
  1.6288
1
density functional LSDA 1.6347
24
1.5652
22
1.5390
22
1.6365
24
1.5362
24
1.5398
22
1.5425
22
1.5290
24
1.5336
22
1.5225
22
  1.5726
9
1.5593
22
1.5308
22
1.4641
4
1.5620
22
1.5175
9
1.4616
4
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 1.6776
20
1.6328
24
1.5604
24
1.6669
24
1.5892
25
1.5598
24
1.5633
24
1.5536
24
1.5604
21
1.5478
21
  1.6110
8
1.5797
24
1.5505
24
  1.5147
3
    1.6177
3
1.6220
3
B1B95 1.6091
18
1.5346
18
1.5222
18
1.6221
18
1.5201
18
1.5205
18
1.5216
18
1.5132
18
1.5137
18
1.5059
18
  1.5665
9
1.5378
18
1.5116
18
1.4541
4
1.5403
18
1.5033
12
1.4521
4
1.5867
3
1.5891
3
B3LYP 1.6419
24
1.6092
24
1.5388
24
1.6415
24
1.5381
24
1.5378
24
1.5408
24
1.5315
24
1.5471
19
1.5213
24
1.4578
3
1.5430
25
1.5570
24
1.5291
24
1.5119
11
1.5674
22
1.5336
22
1.5116
11
1.5489
10
1.6000
3
B3LYPultrafine         1.5424
22
  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 1.6576
18
1.6065
24
1.5363
24
1.6376
24
1.5350
24
1.5347
24
1.5367
24
1.5280
24
1.5466
18
1.5193
24
  1.5833
8
1.5537
24
1.5261
24
  1.4932
3
1.4766
1
  1.5925
3
1.5952
3
mPW1PW91 1.6381
20
1.6017
24
1.5453
19
1.6356
22
1.5306
24
1.5303
24
1.5324
24
1.5237
24
1.5285
22
1.5197
22
  1.5694
9
1.5491
24
1.5284
22
  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 1.6736
19
1.6298
22
1.5690
19
1.6732
19
1.5586
22
1.5584
22
1.5610
22
1.5517
22
1.5523
22
1.5421
22
1.4728
3
1.5937
9
1.5781
22
1.5495
22
1.4792
4
1.6108
9
1.5647
6
1.4767
4
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
  1.5737
25
  1.5687
25
    1.5760
25
1.5737
25
1.5675
25
    1.5678
25
     
B97D3   1.6285
25
    1.5841
25
      1.5800
25
              1.5785
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
Moller Plesset perturbation MP2 1.6451
19
1.6134
24
1.5438
24
1.6433
24
1.5814
25
1.5422
24
1.5477
24
1.5737
25
1.5352
22
1.5259
24
  1.5390
25
1.5592
24
1.5351
23
1.5475
6
1.5808
22
1.5197
11
1.5485
6
1.5336
13
1.6011
3
MP2=FULL 1.6449
19
1.6202
22
1.5513
21
1.6498
21
1.5412
24
1.5407
24
1.5464
24
1.5295
24
1.5448
19
1.5358
19
  1.5744
9
1.5652
22
1.5330
22
1.5440
6
1.5803
14
1.5284
7
1.5435
6
1.5296
13
1.5958
3
ROMP2 1.5610
1
1.5310
1
1.5310
1
1.6321
1
1.5172
1
1.5172
1
1.5183
1
1.5037
1
1.5037
1
1.4981
1
  1.5183
1
1.5318
1
1.5009
1
  1.5398
1
       
MP3         1.5316
22
  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   1.6605
19
    1.5611
21
    1.4915
2
1.5514
15
    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   1.6017
20
1.5321
20
1.6439
18
1.5205
24
    1.5149
22
                    1.5800
3
1.5832
3
CISD   1.6062
20
1.5350
20
1.6487
18
1.5222
24
    1.5211
20
                    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
Quadratic configuration interaction QCISD   1.6187
24
1.5475
21
1.6698
21
1.5444
22
1.5459
21
1.5501
21
1.5315
22
1.5315
20
1.5362
17
  1.5736
9
1.5510
18
1.5281
13
  1.5975
9
1.5549
5
  1.5915
3
1.5956
3
QCISD(T)         1.5509
22
    1.5002
2
      1.5885
8
1.5716
12
1.5274
8
  1.5685
8
1.5303
8
  1.5973
3
1.6021
3
Coupled Cluster CCD   1.6088
21
1.5381
21
1.6478
21
1.5310
24
1.5382
21
1.5426
21
1.5241
22
1.5365
17
1.5312
17
  1.5667
9
1.5465
16
1.5225
13
  1.5600
13
1.5098
9
  1.5878
3
1.5916
3
CCSD         1.5346
24
    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
1.5669
14
1.5348
14
1.5979
3
1.5653
10
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

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 1.6176
24
1.5182
24
1.6152
24
1.5172
24
1.6032
24
1.5962
24
density functional B1B95 1.5800
3
1.4948
6
       
B3LYP 1.6507
24
1.5550
24
1.6475
24
1.5552
24
1.6354
24
1.6276
24
Moller Plesset perturbation MP2 1.6558
24
1.5628
24
1.6521
24
1.5624
24
1.6505
24
1.6326
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.