National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for H-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 1.1772
45
PM3 1.2432
39
PM6 1.2230
86
composite G2 1.2303
74
G3 1.2303
74
G3B3 1.2349
74
G3MP2 1.1989
3
G4 1.2324
81
CBS-Q 1.2352
74

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 1.2093
72
1.2312
74
1.2313
74
1.2314
74
1.2304
86
1.2308
74
1.2295
62
1.2341
74
1.2322
74
1.2315
74
1.2130
18
1.2289
82
1.2412
74
1.2298
74
1.2283
70
1.2379
74
1.2290
74
1.2291
68
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 1.2210
79
1.2448
74
1.2449
74
1.2459
75
1.2434
75
1.2410
74
1.2398
74
1.2416
75
1.2387
74
1.2401
74
  1.2403
40
1.2528
74
1.2364
74
  1.2469
74
1.2412
50
         
SVWN   1.2421
66
    1.2403
66
1.2443
40
1.2370
66
1.2434
40
1.2416
40
1.2432
40
  1.2322
50
1.2554
40
1.2390
40
  1.2487
40
1.2374
40
         
BLYP 1.2320
76
1.2445
74
1.2446
74
1.2453
74
1.2273
82
1.2412
74
1.2398
74
1.2401
74
1.2377
74
1.2399
74
  1.2391
40
1.2533
74
1.2348
74
  1.2297
29
1.2484
26
         
B1B95 1.2202
74
1.2361
70
1.2362
70
1.2358
70
1.2342
70
1.2341
70
1.2314
66
1.2330
70
1.2312
70
1.2321
66
  1.2321
40
1.2433
66
1.2281
66
  1.2361
56
1.2312
50
         
B3LYP 1.2216
78
1.2431
74
1.2370
74
1.2374
74
1.2357
74
1.2342
74
1.2328
74
1.2340
74
1.2328
62
1.2332
74
1.2136
18
1.2294
82
1.2459
74
1.2290
74
1.2304
66
1.2395
74
1.2282
74
1.2301
65
1.1745
2
1.2031
3
1.1882
3
 
B3LYPultrafine   1.2488
26
    1.2357
74
1.2458
26
1.2459
26
1.2463
26
      1.2445
28
1.2482
40
1.2302
52
  1.2409
40
1.2274
78
         
B3PW91 1.2201
66
1.2394
74
1.2395
74
1.2389
74
1.2375
74
1.2362
74
1.2346
74
1.2367
74
1.2358
62
1.2356
74
  1.2356
40
1.2468
74
1.2323
74
  1.2254
29
1.2105
13
         
mPW1PW91 1.2160
68
1.2376
74
1.2411
70
1.2371
74
1.2358
74
1.2346
74
1.2331
74
1.2354
74
1.2335
74
1.2341
74
  1.2344
40
1.2451
74
1.2313
74
  1.2427
64
1.2361
50
         
M06-2X 1.2254
50
1.2405
50
1.2194
79
1.2414
50
1.2327
76
1.2377
50
1.2356
50
1.2374
50
1.2357
50
1.2348
51
  1.2275
44
1.2472
50
1.2316
51
  1.2417
50
1.2306
51
         
PBEPBE 1.2277
66
1.2475
74
1.2508
60
1.2508
60
1.2455
74
1.2439
74
1.2425
74
1.2437
74
1.2417
74
1.2430
74
1.2241
18
1.2430
40
1.2549
74
1.2394
74
  1.2550
50
1.2423
62
         
PBEPBEultrafine   1.2599
26
    1.2450
54
1.2559
26
1.2561
26
1.2564
26
      1.2550
28
1.2577
40
1.2420
40
  1.2507
40
1.2403
40
         
PBE1PBE 1.2221
44
1.2425
40
1.2425
40
1.2423
40
1.2328
73
1.2404
40
1.2363
40
1.2395
40
1.2379
40
1.2386
40
  1.2360
40
1.2490
40
1.2353
40
  1.2434
40
1.2338
40
         
HSEh1PBE 1.2276
54
1.2398
76
1.2469
50
1.2467
50
1.2381
76
1.2427
50
1.2348
76
1.2435
50
1.2415
50
1.2420
50
  1.2327
44
1.2533
50
1.2330
76
  1.2477
50
1.2375
50
         
TPSSh 1.1974
11
1.2480
31
1.2480
31
1.2457
31
1.2212
76
1.2440
31
1.2182
76
1.2447
31
1.2170
7
1.2095
61
  1.2469
28
1.2545
31
1.2182
76
1.2149
7
1.2487
31
1.2397
31
1.2150
7
       
wB97X-D 1.1942
16
1.2190
12
1.2137
68
1.2175
12
1.2129
68
1.2159
12
1.2100
68
1.2168
12
1.2106
68
1.2155
12
  1.2097
68
1.2119
68
1.2086
68
1.2126
12
1.2238
12
1.2076
68
1.2126
12
       
B97D3   1.2183
57
    1.2181
57
      1.2147
57
              1.2117
57
         
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 1.2208
62
1.2385
74
1.2385
74
1.2402
74
1.2212
82
1.2257
74
1.2246
74
1.2234
82
1.2317
74
1.2282
74
  1.2265
82
1.2453
74
1.2272
74
1.2297
53
1.2412
74
1.2297
65
1.2309
50
1.1751
2
1.2031
3
1.1867
3
 
MP2=FULL 1.2205
62
1.2382
74
1.2431
68
1.2450
68
1.2310
74
1.2243
74
1.2233
74
1.2340
74
1.2321
62
1.2274
61
  1.2283
40
1.2442
74
1.2240
69
1.2258
53
1.2369
63
1.2239
58
1.2267
50
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         1.2335
74
  1.2126
82
        1.2427
28
1.2611
28
1.2429
28
               
MP3=FULL   1.2215
12
1.2215
12
1.2227
12
1.2190
78
1.2042
12
1.2101
78
1.2160
12
1.2128
12
1.2066
12
  1.2408
28
1.2600
28
1.2356
28
  1.2239
12
1.2033
12
         
MP4   1.2500
67
    1.2364
74
    1.1985
8
1.2404
57
    1.2333
40
1.2520
40
1.2348
69
  1.2473
40
1.2330
40
         
MP4=FULL   1.2480
40
    1.2387
40
      1.2380
40
      1.2508
40
1.2264
40
  1.2455
40
1.2265
40
         
B2PLYP 1.2361
26
1.2476
26
1.2476
26
1.2482
26
1.2309
59
1.2415
26
1.2378
28
1.2453
26
1.2433
26
1.2397
27
  1.2417
26
1.2561
26
1.2090
54
  1.2518
26
1.2380
27
         
B2PLYP=FULL 1.2360
26
1.2434
28
1.2475
26
1.2481
26
1.2401
28
1.2411
26
1.2374
28
1.2451
26
1.2431
26
1.2418
26
  1.2411
26
1.2557
26
1.2385
26
  1.2513
26
1.2390
26
         
B2PLYP=FULLultrafine 1.1914
12
1.2153
12
1.2153
12
1.2154
12
1.2173
27
1.2092
12
1.2096
12
1.2123
12
1.2105
12
1.2095
12
  1.2089
12
1.2239
12
1.2065
12
  1.2203
12
1.2067
12
         
Configuration interaction CID   1.2458
68
1.2458
68
1.2478
68
1.2329
74
    1.2376
72
          1.1951
6
               
CISD   1.2440
71
1.2463
68
1.2482
68
1.2334
74
1.1630
1
  1.2413
68
          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   1.2448
74
1.2484
70
1.2519
68
1.2364
74
1.2300
71
1.2266
74
1.2402
74
1.2380
68
1.2359
55
  1.2328
40
1.2487
70
1.2359
61
  1.2380
36
1.2349
51
         
QCISD(T)         1.2379
60
1.1948
6
1.1941
6
1.2108
19
      1.2342
40
1.2549
52
1.2362
52
  1.2481
40
1.2337
40
         
QCISD(T)=FULL         1.2483
26
  1.2395
26
          1.2613
26
1.2378
26
1.2083
12
1.2578
26
1.2399
26
1.2082
12
       
QCISD(TQ)         1.2148
15
  1.2089
12
          1.2277
15
1.2125
13
1.2243
6
1.2302
11
1.2151
10
1.2335
1
       
QCISD(TQ)=FULL         1.2165
12
  1.2078
12
          1.2333
11
1.2058
12
1.2157
7
1.2300
9
1.2210
6
1.2083
2
       
Coupled Cluster CCD   1.2476
70
1.2490
68
1.2512
68
1.2356
74
1.2300
70
1.2288
70
1.2407
72
1.2409
54
1.2361
54
  1.2321
40
1.2480
70
1.2343
52
  1.2502
50
1.2355
50
    1.2063
3
1.1899
3
 
CCSD         1.2366
60
1.1941
6
1.1977
4
1.1984
8
  1.2404
27
  1.2327
40
1.2533
52
1.2335
53
1.2110
26
1.2465
40
1.2097
27
1.2096
16
      1.2343
1
CCSD=FULL         1.2368
41
        1.2382
27
  1.2308
40
1.2500
40
1.2038
27
1.2074
26
1.2447
40
1.2023
27
1.2055
16
      1.2322
1
CCSD(T)   1.2614
9
1.2616
8
1.2636
8
1.2398
68
1.2106
29
1.2246
14
1.2255
27
1.2401
1
  1.2497
9
1.2341
40
1.2568
60
1.2382
60
1.2228
36
1.2543
58
1.2375
50
1.2234
33
  1.2072
3
1.1911
3
 
CCSD(T)=FULL         1.2417
57
            1.2323
40
1.2555
50
1.2306
50
1.2179
32
1.2506
50
1.2310
50
1.2165
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 1.2444
74
1.2390
74
1.2425
74
1.2339
74
1.2369
74
1.2368
74
density functional B1B95 1.2329
18
1.2304
18
       
B3LYP 1.2499
74
1.2453
74
1.2480
74
1.2399
74
1.2400
74
1.2401
74
wB97X-D 1.2287
12
1.2245
12
1.2258
12
1.2186
12
1.2211
12
1.2211
12
Moller Plesset perturbation MP2 1.2576
74
1.2420
74
1.2527
74
1.2337
74
1.2478
74
1.2476
74
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.