National Institute of Standards and Technology
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-B


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 1.2337
12
PM3 1.2586
4
PM6 1.2590
17
composite G2 1.2512
17
G3 1.2513
17
G3B3 1.2673
17
G3MP2 1.2536
5
G4 1.2612
17
CBS-Q 1.2491
17

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
hartree fock HF 1.2589
14
1.2756
17
1.2756
17
1.2658
17
1.2512
19
1.2510
17
1.2514
17
1.2456
17
1.2457
17
1.2460
17
1.2039
6
1.2484
17
1.2502
17
1.2477
17
1.2547
15
1.2725
17
1.2480
17
1.2541
13
ROHF 1.1801
1
1.2575
5
1.2575
5
1.2397
3
1.2323
5
1.2323
5
1.2328
5
1.2262
5
1.2202
3
1.1796
1
1.1780
1
  1.2301
5
1.2296
5
1.2428
2
1.2271
3
1.2242
3
1.2429
2
density functional LSDA 1.2884
16
1.2923
16
1.2923
16
1.2840
16
1.2710
16
1.2708
16
1.2713
16
1.2647
16
1.2649
16
1.2657
16
  1.2613
2
1.2705
16
1.2667
16
1.2312
1
1.2713
16
1.2641
7
1.2301
1
SVWN   1.2862
13
    1.2645
11
1.2651
2
1.2644
13
1.2582
2
1.2587
2
1.2598
2
  1.2636
15
1.2647
2
1.2600
2
  1.2655
2
1.2604
2
 
BLYP 1.3053
14
1.3026
17
1.3026
17
1.2948
17
1.2820
19
1.2799
17
1.2806
17
1.2741
17
1.2742
17
1.2746
17
  1.2753
2
1.2791
17
1.2758
17
  1.2479
8
1.2739
2
 
B1B95 1.2803
17
1.2868
17
1.2868
17
1.2782
17
1.2641
17
1.2645
17
1.2648
17
1.2586
17
1.2588
17
1.2597
17
  1.2602
2
1.2637
17
1.2598
17
1.2080
2
1.2688
16
1.2832
11
1.2075
2
B3LYP 1.2844
17
1.2900
17
1.2900
17
1.2814
17
1.2692
19
1.2673
17
1.2680
17
1.2615
17
1.2752
14
1.2621
17
1.2181
6
1.2644
17
1.3357
17
1.2634
17
1.2767
12
1.2677
17
1.2637
17
1.2710
13
B3LYPultrafine   1.2884
2
    1.2675
17
1.2671
2
1.2672
2
1.2610
2
      1.2641
2
1.2663
2
1.2624
2
  1.2676
2
1.2645
19
 
B3PW91 1.3001
12
1.2901
17
1.2901
17
1.2811
17
1.3362
17
1.2669
17
1.2672
17
1.2611
17
1.2748
14
1.2622
17
  1.2635
2
1.2662
17
1.2630
17
  1.2357
8
1.2626
2
 
mPW1PW91 1.2890
15
1.2876
17
1.3003
14
1.2785
17
1.2646
17
1.2644
17
1.2646
17
1.2587
17
1.2589
17
1.2597
17
  1.2614
2
1.2637
17
1.2606
17
  1.2470
12
1.2671
6
 
M06-2X 1.2629
2
1.2836
2
1.2685
17
1.2749
2
1.2601
13
1.2636
2
1.2633
2
1.2575
2
1.2579
2
1.2588
2
  1.2599
2
1.2629
2
1.2589
2
  1.2643
2
1.2593
2
 
PBEPBE 1.3139
12
1.3024
17
1.3240
11
1.3162
11
1.2791
17
1.2789
17
1.2793
17
1.2731
17
1.2733
17
1.2740
17
1.2301
6
1.2741
2
1.2785
17
1.2748
17
1.2235
2
1.2856
6
1.2581
9
1.2230
2
PBEPBEultrafine   1.2993
2
    1.2474
8
1.2772
2
1.2773
2
1.2710
2
      1.2741
2
1.2767
2
1.2725
2
  1.2782
2
1.2730
2
 
PBE1PBE 1.2686
2
1.2877
2
1.2877
2
1.2780
2
1.2652
17
1.2659
2
1.2650
2
1.2592
2
1.2597
2
1.2602
2
  1.2621
2
1.2648
2
1.2607
2
  1.2661
2
1.2611
2
 
HSEh1PBE 1.2689
2
1.2861
13
1.2874
2
1.2779
2
1.2628
13
1.2650
2
1.2625
13
1.2592
2
1.2596
2
1.2600
2
  1.2620
2
1.2646
2
1.2583
13
  1.2659
2
1.2610
2
 
TPSSh   1.2935
2
1.2935
2
1.2844
2
1.2751
19
1.2714
2
1.2759
19
1.2655
2
  1.2720
17
  1.2680
2
1.2709
2
1.2719
19
  1.2721
2
1.2669
2
 
wB97X-D 1.2700
2
1.2866
2
1.2880
19
1.2773
2
1.2686
19
1.2651
2
1.2691
19
1.2591
2
1.2638
19
1.2600
2
  1.2659
19
1.2690
19
1.2656
19
1.2576
2
1.2654
2
1.2659
19
1.2578
2
B97D3   1.3025
17
    1.2824
17
      1.2775
17
              1.2795
17
 
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
Moller Plesset perturbation MP2 1.2976
12
1.3042
17
1.3042
17
1.2995
17
1.2807
19
1.2773
17
1.2792
17
1.2737
19
1.2698
17
1.2677
15
  1.2738
17
1.2777
17
1.2756
19
1.2493
7
1.2829
17
1.2545
10
1.2504
7
MP2=FULL 1.2969
14
1.3041
17
1.3232
11
1.3189
11
1.3449
17
1.2757
17
1.2774
17
1.2682
17
1.2811
14
1.2827
11
  1.2712
2
1.2769
17
1.2877
11
1.2458
7
1.3559
16
1.2697
9
1.2535
6
ROMP2 1.3776
2
1.3867
2
1.3867
2
1.3840
2
1.3426
2
1.3426
2
1.3450
2
1.3334
2
1.3334
2
1.3323
2
    1.3434
2
1.3387
2
  1.3512
2
   
MP3         1.2653
17
  1.2697
19
        1.2621
2
1.2676
2
1.2610
2
       
MP3=FULL   1.2908
2
1.2908
2
1.2852
2
1.2684
19
1.2659
2
1.2693
19
1.2573
2
1.2582
2
1.2528
2
  1.2606
2
1.2669
2
1.2555
2
  1.2692
2
1.2552
2
 
MP4 1.2530
1
1.3389
11
    1.3563
17
    1.2160
2
1.3037
11
1.2505
1
  1.2778
2
1.2825
2
1.2626
14
  1.2867
2
1.2778
2
 
MP4=FULL   1.3107
2
    1.2800
2
      1.2731
2
      1.2817
2
1.2702
2
  1.2845
2
1.2701
2
 
B2PLYP 1.2730
2
1.2935
2
1.2935
2
1.2858
2
1.2696
13
1.2704
2
1.2585
5
1.2638
2
1.2643
2
1.2639
2
  1.2673
2
1.2701
2
1.2704
17
  1.2724
2
1.2667
2
 
B2PLYP=FULL 1.2730
2
1.2888
7
1.2934
2
1.2857
2
1.2663
7
1.2700
2
1.2667
7
1.2634
2
1.2640
2
1.2623
2
  1.2669
2
1.2699
2
1.2643
2
  1.2717
2
1.2647
2
 
B2PLYP=FULLultrafine 1.2730
2
1.2934
2
1.2934
2
1.2857
2
1.2707
2
1.2700
2
1.2703
2
1.2634
2
1.2640
2
1.2623
2
  1.2669
2
1.2699
2
1.2643
2
  1.2717
2
1.2647
2
 
Configuration interaction CID 1.2153
1
1.3095
11
1.3095
11
1.3041
11
1.3320
17
  1.2394
1
1.2632
13
1.2281
1
1.2299
1
    1.2395
1
1.2313
1
       
CISD 1.2219
1
1.3066
12
1.3134
11
1.3078
11
1.3518
15
1.2047
1
1.2452
1
1.2781
11
1.2308
1
1.2319
1
    1.2423
1
1.2333
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
Quadratic configuration interaction QCISD 1.2291
1
1.3031
17
1.3241
11
1.3199
11
1.3445
17
1.2903
12
1.2861
13
1.2672
17
1.2422
12
1.2588
8
  1.2699
2
1.2856
13
1.2560
9
  1.2845
6
1.2680
4
 
QCISD(T) 1.2345
1
      1.2649
12
    1.2404
4
1.2429
1
1.2445
1
  1.2734
2
1.2742
8
1.2675
8
  1.2647
4
1.2539
4
 
QCISD(T)=FULL         1.2761
2
  1.2758
2
          1.2778
2
1.2660
2
1.2633
2
1.2803
2
1.2654
2
1.2638
2
QCISD(TQ)         1.2756
2
  1.2757
2
          1.2764
2
1.3274
1
  1.2803
2
   
QCISD(TQ)=FULL         1.2741
2
  1.2736
2
          1.2757
2
    1.2781
2
   
Coupled Cluster CCD 1.2179
1
1.3142
11
1.3142
11
1.3101
11
1.3675
13
1.2895
11
1.2907
11
1.2685
13
1.2500
8
1.2494
8
  1.2652
2
1.3813
12
1.2523
8
  1.2627
8
1.2479
6
 
CCSD         1.3516
12
    1.2032
2
  1.2631
2
  1.2677
2
1.2775
6
1.2718
6
1.2609
2
1.2767
2
1.2670
2
 
CCSD=FULL         1.2717
2
        1.2573
2
  1.2662
2
1.2724
2
1.2603
2
1.2574
2
1.2744
2
1.2597
2
 
CCSD(T) 1.2321
1
      1.3466
13
1.2558
6
  1.2390
4
1.2417
1
1.2435
1
1.2086
1
1.2725
2
1.2725
8
1.2603
9
1.2611
8
1.2772
8
1.2678
8
1.2526
6
CCSD(T)=FULL         1.2702
8
            1.2710
2
1.2827
6
1.2731
6
1.2484
6
1.2868
6
1.2729
6
1.2420
4
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

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 1.2726
17
1.2585
17
1.2701
17
1.2541
17
1.2713
17
1.2709
17
density functional B1B95 1.2486
6
1.2334
6
       
B3LYP 1.3001
15
1.2777
17
1.2891
17
1.2723
17
1.2878
17
1.2876
17
wB97X-D 1.2855
2
1.2746
2
1.2815
2
1.2687
2
1.2814
2
1.2809
2
Moller Plesset perturbation MP2 1.3111
17
1.2862
17
1.3048
17
1.2803
17
1.3072
17
1.3066
17
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.