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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 B-H


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 1.1754
48
PM3 1.2464
37
PM6 1.2240
84
composite G2 1.2311
77
G3 1.2311
77
G3B3 1.2359
77
G3MP2 1.1989
3
G4 1.2333
79
CBS-Q 1.2359
77

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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.2094
75
1.2321
77
1.2322
77
1.2326
77
1.2313
84
1.2316
77
1.2291
65
1.2346
77
1.2327
77
1.2321
77
1.2130
18
1.2298
80
1.2418
77
1.2301
77
1.2284
73
1.2375
77
1.2285
77
1.2284
71
1.1705
2
1.1975
3
1.1871
3
 
ROHF   1.2127
10
1.2127
10
1.2203
8
1.2201
11
1.2123
10
1.2070
10
1.2146
10
1.2198
8
    1.2159
8
1.2230
10
1.2101
10
1.2150
8
1.2232
8
1.2137
8
1.2127
8
       
density functional LSDA 1.2203
80
1.2461
76
1.2462
76
1.2462
76
1.2436
76
1.2423
76
1.2404
76
1.2417
76
1.2397
76
1.2412
76
  1.2421
38
1.2539
76
1.2372
76
1.2170
3
1.2474
76
1.2410
51
1.2120
3
       
SVWN   1.2431
64
    1.2413
64
1.2462
38
1.2379
64
1.2453
38
1.2435
38
1.2451
38
  1.2322
50
1.2573
38
1.2408
38
  1.2504
38
1.2392
38
         
BLYP 1.2329
79
1.2455
77
1.2456
77
1.2466
77
1.2278
80
1.2423
77
1.2399
77
1.2409
77
1.2384
77
1.2409
77
  1.2411
38
1.2542
77
1.2352
77
  1.2312
27
1.2525
24
         
B1B95 1.2209
77
1.2372
73
1.2373
73
1.2373
73
1.2355
73
1.2352
73
1.2316
69
1.2339
73
1.2320
73
1.2332
69
  1.2340
38
1.2444
69
1.2287
69
1.2207
5
1.2365
59
1.2316
52
1.2134
5
       
B3LYP 1.2222
81
1.2438
77
1.2379
77
1.2387
77
1.2357
76
1.2352
77
1.2320
80
1.2347
77
1.2335
65
1.2340
77
1.2136
18
1.2303
80
1.2467
77
1.2294
77
1.2306
69
1.2395
77
1.2281
77
1.2298
68
1.1745
2
1.2031
3
1.1882
3
 
B3LYPultrafine   1.2530
24
    1.2367
77
1.2498
24
1.2499
24
1.2505
24
      1.2483
26
1.2503
38
1.2317
50
  1.2428
38
1.2283
76
         
B3PW91 1.2208
69
1.2404
77
1.2405
77
1.2402
77
1.2385
77
1.2372
77
1.2347
77
1.2374
77
1.2366
65
1.2364
77
  1.2376
38
1.2477
77
1.2328
77
  1.2268
27
1.2130
11
         
mPW1PW91 1.2167
71
1.2386
77
1.2421
73
1.2384
77
1.2368
77
1.2356
77
1.2333
77
1.2361
77
1.2342
77
1.2350
77
  1.2363
38
1.2460
77
1.2317
77
  1.2439
62
1.2377
48
         
M06-2X 1.2278
48
1.2424
48
1.2201
77
1.2434
48
1.2338
74
1.2395
48
1.2373
48
1.2392
48
1.2375
48
1.2365
49
  1.2292
42
1.2490
48
1.2332
49
  1.2434
48
1.2322
49
         
PBEPBE 1.2286
69
1.2486
77
1.2520
63
1.2524
63
1.2466
77
1.2451
77
1.2427
77
1.2446
77
1.2425
77
1.2440
77
1.2241
18
1.2449
38
1.2559
77
1.2400
77
1.2313
5
1.2567
48
1.2436
60
1.2247
5
       
PBEPBEultrafine   1.2641
24
    1.2464
52
1.2599
24
1.2601
24
1.2605
24
      1.2588
26
1.2597
38
1.2439
38
  1.2526
38
1.2422
38
         
PBE1PBE 1.2243
42
1.2447
38
1.2447
38
1.2445
38
1.2337
71
1.2424
38
1.2381
38
1.2416
38
1.2400
38
1.2406
38
  1.2379
38
1.2511
38
1.2373
38
  1.2453
38
1.2357
38
         
HSEh1PBE 1.2296
52
1.2409
74
1.2488
48
1.2487
48
1.2391
74
1.2444
48
1.2358
74
1.2452
48
1.2433
48
1.2438
48
  1.2343
42
1.2550
48
1.2339
74
  1.2494
48
1.2391
48
         
TPSSh 1.2024
9
1.2514
29
1.2514
29
1.2490
29
1.2218
74
1.2472
29
1.2188
74
1.2479
29
1.2251
5
1.2099
59
  1.2507
26
1.2577
29
1.2188
74
1.2229
5
1.2517
29
1.2427
29
1.2230
5
       
wB97X-D 1.1969
14
1.2225
10
1.2141
66
1.2211
10
1.2132
66
1.2192
10
1.2190
10
1.2201
10
1.2110
66
1.2188
10
  1.2181
10
1.2303
10
1.2090
66
1.2160
10
1.2273
10
1.2080
66
1.2160
10
       
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.2211
65
1.2392
77
1.2393
77
1.2412
77
1.2218
80
1.2263
77
1.2245
77
1.2240
80
1.2322
77
1.2286
77
  1.2274
80
1.2459
77
1.2274
77
1.2297
56
1.2413
77
1.2297
68
1.2308
53
1.1751
2
1.2031
3
1.1867
3
 
MP2=FULL 1.2208
65
1.2389
77
1.2437
71
1.2459
71
1.2317
77
1.2250
77
1.2232
77
1.2344
77
1.2326
65
1.2278
64
  1.2303
38
1.2447
77
1.2241
72
1.2258
56
1.2379
61
1.2252
56
1.2266
53
1.1697
2
1.2024
3
1.1849
3
 
ROMP2 1.1966
8
1.2268
8
1.2268
8
1.2289
8
1.2185
8
1.2135
8
1.2105
8
1.2219
8
1.2203
8
1.2150
8
  1.2150
8
1.2342
8
1.2151
8
  1.2293
8
           
MP3         1.2342
77
  1.2131
80
        1.2465
26
1.2650
26
1.2467
26
               
MP3=FULL   1.2249
10
1.2249
10
1.2261
10
1.2195
76
1.2072
10
1.2106
76
1.2190
10
1.2161
10
1.2096
10
  1.2446
26
1.2638
26
1.2394
26
  1.2273
10
1.2064
10
         
MP4   1.2508
70
    1.2372
77
    1.1985
8
1.2409
60
    1.2353
38
1.2541
38
1.2360
67
  1.2493
38
1.2350
38
         
MP4=FULL   1.2502
38
    1.2407
38
      1.2401
38
      1.2528
38
1.2284
38
  1.2475
38
1.2284
38
         
B2PLYP 1.2412
24
1.2517
24
1.2517
24
1.2524
24
1.2321
57
1.2455
24
1.2412
26
1.2494
24
1.2474
24
1.2434
25
  1.2458
24
1.2601
24
1.2096
52
  1.2559
24
1.2417
25
         
B2PLYP=FULL 1.2412
24
1.2470
26
1.2516
24
1.2523
24
1.2434
26
1.2450
24
1.2407
26
1.2492
24
1.2472
24
1.2458
24
  1.2452
24
1.2598
24
1.2426
24
  1.2554
24
1.2431
24
         
B2PLYP=FULLultrafine 1.1949
10
1.2187
10
1.2187
10
1.2190
10
1.2190
25
1.2124
10
1.2127
10
1.2155
10
1.2139
10
1.2128
10
  1.2122
10
1.2273
10
1.2098
10
  1.2237
10
1.2100
10
         
Configuration interaction CID   1.2468
71
1.2468
71
1.2491
71
1.2339
77
    1.2384
75
          1.1951
6
               
CISD   1.2451
74
1.2474
71
1.2497
71
1.2345
77
1.1630
1
  1.2420
71
          1.1956
6
               
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.2458
77
1.2493
73
1.2531
71
1.2373
77
1.2308
74
1.2267
77
1.2410
77
1.2387
71
1.2365
58
  1.2348
38
1.2495
73
1.2362
64
  1.2397
34
1.2365
49
         
QCISD(T)         1.2390
63
1.1948
6
1.1941
6
1.2116
17
      1.2362
38
1.2558
55
1.2367
55
  1.2484
43
1.2338
43
         
QCISD(T)=FULL         1.2522
24
  1.2435
24
          1.2654
24
1.2419
24
1.2116
10
1.2618
24
1.2440
24
1.2115
10
       
QCISD(TQ)         1.2168
13
  1.2121
10
          1.2299
13
1.2125
13
1.2243
6
1.2345
9
1.2151
10
1.2335
1
       
QCISD(TQ)=FULL         1.2195
10
  1.2110
10
          1.2379
9
1.2092
10
1.2157
7
1.2358
7
1.2210
6
1.2083
2
       
Coupled Cluster CCD   1.2485
73
1.2498
71
1.2523
71
1.2364
77
1.2307
73
1.2287
73
1.2413
75
1.2414
57
1.2365
57
  1.2341
38
1.2488
73
1.2346
55
  1.2503
53
1.2356
53
    1.2063
3
1.1899
3
 
CCSD         1.2378
58
1.1941
6
1.1977
4
1.1984
8
  1.2441
25
  1.2347
38
1.2550
50
1.2351
51
1.2124
24
1.2484
38
1.2108
25
1.2096
16
      1.2343
1
CCSD=FULL         1.2386
39
        1.2418
25
  1.2328
38
1.2520
38
1.2051
25
1.2088
24
1.2466
38
1.2034
25
1.2055
16
      1.2322
1
CCSD(T)   1.2614
9
1.2616
8
1.2636
8
1.2407
71
1.2119
27
1.2246
14
1.2271
25
1.2401
1
  1.2497
9
1.2361
38
1.2575
63
1.2385
63
1.2250
36
1.2542
61
1.2373
53
1.2255
33
  1.2072
3
1.1911
3
 
CCSD(T)=FULL         1.2425
56
            1.2343
38
1.2573
48
1.2324
48
1.2203
32
1.2523
48
1.2327
48
1.2186
32
  1.2066
3
1.1893
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 cc-pCVDZ cc-pCVTZ aug-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 1.2451
77
1.2394
77
1.2431
77
1.2343
77
1.2376
77
1.2375
77
density functional B1B95 1.2329
18
1.2304
18
       
B3LYP 1.2507
77
1.2459
77
1.2490
77
1.2406
77
1.2409
77
1.2409
77
wB97X-D 1.2326
10
1.2279
10
1.2297
10
1.2220
10
1.2252
10
1.2253
10
Moller Plesset perturbation MP2 1.2583
77
1.2424
77
1.2535
77
1.2342
77
1.2486
77
1.2483
77
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.