return to home page

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 1.2423
5
PM6 1.2590
15
composite G2 1.2472
13
G3 1.2473
13
G3B3 1.2647
13
G4 1.2580
13
CBS-Q 1.2453
13

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 1.2497
10
1.2701
13
1.2701
13
1.2616
13
1.2494
30
1.2470
13
1.2475
13
1.2418
13
1.2420
13
1.2420
13
1.2039
6
1.2484
15
1.2465
13
1.2437
13
1.2535
11
1.2750
13
1.2440
13
1.2524
9
ROHF 1.1885
2
1.2474
4
1.2474
4
1.2256
2
1.2232
4
1.2231
4
1.2225
4
1.2161
4
1.1972
2
1.1983
2
1.1780
1
  1.2213
4
1.2186
4
1.2150
1
1.2043
2
1.1994
2
1.2142
1
density functional LSDA 1.2830
12
1.2898
12
1.2898
12
1.2824
12
1.2693
12
1.2692
12
1.2698
12
1.2633
12
1.2635
12
1.2638
12
    1.2689
12
1.2650
12
1.2312
1
1.2696
12
1.2536
3
1.2301
1
SVWN   1.2864
11
    1.2642
9
  1.2642
11
                     
BLYP 1.2999
10
1.2992
13
1.2992
13
1.2921
13
1.3681
13
1.2772
13
1.2782
13
1.2715
13
1.2716
13
1.2716
13
    1.2766
13
1.2731
13
  1.2377
6
   
B1B95 1.2744
13
1.2833
13
1.2833
13
1.2756
13
1.2612
13
1.2617
13
1.2621
13
1.2561
13
1.2563
13
1.2568
13
    1.2612
13
1.2569
13
1.2080
2
1.2671
12
1.2910
7
1.2075
2
B3LYP 1.2786
13
1.2865
13
1.2865
13
1.2787
13
1.2647
13
1.2646
13
1.2653
13
1.2588
13
1.2930
7
1.2592
13
1.2181
6
1.2644
15
1.3544
13
1.2606
13
1.2713
9
1.2650
13
1.2609
13
1.2715
9
B3LYPultrafine         1.2647
13
                      1.2646
17
 
B3PW91 1.3102
7
1.2866
13
1.2866
13
1.2784
13
1.3546
13
1.2641
13
1.2644
13
1.2585
13
1.2924
7
1.2592
13
    1.2636
13
1.2601
13
  1.2252
6
   
mPW1PW91 1.2921
10
1.2840
13
1.3149
7
1.2758
13
1.2617
13
1.2615
13
1.2619
13
1.2560
13
1.2563
13
1.2567
13
    1.2610
13
1.2577
13
  1.2333
8
1.2610
2
 
M06-2X         1.2593
11
                         
PBEPBE 1.3242
7
1.2990
13
1.3298
7
1.3240
7
1.2763
13
1.2761
13
1.2766
13
1.2705
13
1.2707
13
1.2711
13
1.2301
6
  1.2760
13
1.2720
13
1.2235
2
1.2794
2
1.2437
8
1.2230
2
PBEPBEultrafine         1.2373
6
                         
PBE1PBE         1.2651
15
                         
HSEh1PBE         1.2622
11
                         
TPSSh         1.2754
17
  1.2765
17
            1.2726
17
       
Moller Plesset perturbation MP2 1.3137
7
1.3043
13
1.3043
13
1.3011
13
1.2781
13
1.2779
13
1.2801
13
1.2701
13
1.2705
13
1.2680
11
  1.2739
15
1.2784
13
1.2735
13
1.2421
5
1.2840
13
1.2433
6
1.2433
5
MP2=FULL 1.3137
7
1.3041
13
1.3343
7
1.3330
7
1.3666
13
1.2763
13
1.2784
13
1.2689
13
1.3012
7
1.2948
7
    1.2777
13
1.3004
7
1.2386
5
1.3821
12
1.2607
3
1.2481
4
ROMP2 1.2279
1
1.2851
1
1.2851
1
1.2834
1
1.2563
1
1.2563
1
1.2550
1
1.2423
1
1.2423
1
1.2442
1
    1.2543
1
1.2476
1
1.2439
1
1.2599
1
1.2503
1
1.2446
1
MP3         1.2635
13
  1.2699
17
                     
MP3=FULL         1.2686
17
  1.2697
17
                     
MP4 1.2530
1
1.3538
7
    1.3791
13
    1.2160
2
1.3202
7
1.2505
1
      1.2567
10
       
B2PLYP         1.2693
11
                1.2710
15
       
Configuration interaction CID 1.2153
1
1.3160
7
1.3160
7
1.3133
7
1.3513
13
  1.2394
1
1.2645
9
1.2281
1
1.2299
1
    1.2395
1
1.2313
1
       
CISD 1.2219
1
1.3087
8
1.3196
7
1.3165
7
1.3808
11
1.2047
1
1.2452
1
1.2866
7
1.2308
1
1.2319
1
    1.2423
1
1.2333
1
       
Quadratic configuration interaction QCISD 1.2291
1
1.2992
13
1.3289
7
1.3272
7
1.3628
13
1.2933
8
1.2864
9
1.2646
13
1.2252
8
1.2423
4
    1.2841
11
1.2384
5
  1.2764
2
1.2672
2
 
QCISD(T) 1.2345
1
      1.2531
8
    1.2115
2
1.2429
1
1.2445
1
    1.2594
4
1.2516
4
  1.2470
2
1.2347
2
 
Coupled Cluster CCD 1.2179
1
1.3214
7
1.3214
7
1.3202
7
1.4093
9
1.2990
7
1.3004
7
1.2703
9
1.2350
4
1.2345
4
    1.3861
11
1.2376
4
  1.2489
4
1.2393
4
 
CCSD         1.3862
8
    1.2032
2
        1.2687
2
1.2633
2
       
CCSD(T) 1.2321
1
1.2517
1
    1.3727
9
1.2457
4
1.2209
1
1.2095
2
1.2265
2
1.2435
1
1.2086
1
  1.2568
4
1.2424
5
1.2446
4
1.2615
4
1.2517
4
1.2456
4
CCSD(T)=FULL         1.2685
6
              1.2733
2
1.2645
2
1.2413
4
1.2784
2
1.2656
2
1.2210
2

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 1.2686
13
1.2547
13
1.2658
13
1.2500
13
1.2673
13
1.2670
13
density functional B1B95 1.2486
6
1.2334
6
       
B3LYP 1.2999
11
1.2750
13
1.2862
13
1.2693
13
1.2853
13
1.2852
13
Moller Plesset perturbation MP2 1.3129
13
1.2871
13
1.3065
13
1.2811
13
1.3093
13
1.3086
13
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.