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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for O-O


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 1.1906
23
PM3 1.3010
22
PM6 1.2656
36
composite G2 1.2987
36
G3 1.2961
37
G3B3 1.3332
39
G3MP2 1.2906
5
G4 1.3253
33
CBS-Q 1.2850
36

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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
hartree fock HF 1.3434
35
1.3878
36
1.3863
35
1.3536
35
1.3001
40
1.2991
36
1.2879
30
1.2818
37
1.2889
35
1.2894
36
1.2967
10
1.1579
1
1.2949
42
1.2899
36
1.2914
37
1.2671
28
1.2920
34
1.2907
36
1.2361
18
1.2737
1
  1.3010
1
1.2300
2
1.1640
1
ROHF 1.2962
10
1.3359
18
1.3368
18
1.2905
17
1.2477
19
1.2449
18
1.2439
18
1.2336
18
1.2319
17
1.2234
10
1.1508
1
1.1579
1
1.2074
3
1.2373
18
1.2352
18
1.2118
14
1.2313
16
1.2287
16
1.2163
13
    1.3043
1
1.2317
2
 
density functional LSDA 1.3858
35
1.4261
36
1.4267
36
1.4061
34
1.3466
35
1.3482
35
1.3534
35
1.3400
35
1.3407
35
1.3379
34
1.2014
1
1.2014
1
1.3343
11
1.3396
35
1.3390
35
1.2602
9
1.3418
34
1.3395
25
1.2641
8
    1.3100
1
1.2565
2
 
SVWN 1.2887
1
1.4129
32
1.3019
1
1.2562
1
1.3274
31
1.3213
13
1.3245
32
1.3125
13
1.3134
13
1.3133
13
1.2014
1
1.2014
1
1.3398
34
1.3156
13
1.3125
13
1.2028
1
1.3135
13
1.3121
13
1.2021
1
    1.3100
1
1.2565
2
 
BLYP 1.4259
36
1.4714
37
1.4742
38
1.4493
37
1.3542
44
1.3934
37
1.3962
36
1.4107
36
1.3864
35
1.3896
35
1.2283
1
1.2283
1
1.3569
12
1.3906
38
1.3852
37
1.2295
1
1.3609
8
1.3600
3
1.2288
1
    1.3570
1
1.2937
2
 
B1B95 1.3850
36
1.4334
37
1.4345
37
1.3999
36
1.3282
35
1.3252
36
1.3232
37
1.3171
36
1.3175
36
1.3125
33
1.1916
1
1.1916
1
1.3158
12
1.3194
36
1.3167
36
1.2537
9
1.3085
33
1.3094
28
1.2516
9
    1.3110
1
1.2520
2
 
B3LYP 1.3988
36
1.4452
39
1.4472
38
1.4166
37
1.3382
35
1.3400
37
1.3587
38
1.3322
37
1.3342
32
1.3336
40
1.3021
7
1.2033
1
1.3370
42
1.3412
37
1.3369
37
1.3017
20
1.3419
34
1.3617
38
1.2852
18
1.1950
1
  1.3281
1
1.2666
2
1.2123
1
B3LYPultrafine 1.2853
1
1.4169
3
1.3005
1
1.2548
1
1.3328
33
1.3339
3
1.2827
8
1.3284
3
1.2056
1
1.2064
1
1.2033
1
1.2033
1
1.2767
4
1.3353
12
1.3326
18
1.2041
1
1.3351
12
1.3286
36
1.2036
1
    1.3281
1
1.2666
2
 
B3PW91 1.3887
32
1.4395
38
1.4408
38
1.4074
37
1.3260
36
1.3292
37
1.3278
37
1.3212
37
1.3232
32
1.3179
36
1.1967
1
1.1967
1
1.3206
12
1.3269
38
1.3254
36
1.1975
1
1.3007
9
1.3239
7
1.1971
1
    1.3174
1
1.2576
2
 
mPW1PW91 1.3868
31
1.4133
37
1.4189
33
1.4056
36
1.3202
36
1.3267
36
1.3217
37
1.3149
37
1.3193
36
1.3155
35
1.1919
1
1.1919
1
1.3162
12
1.3213
36
1.3125
36
1.1927
1
1.3119
20
1.3205
16
1.1923
1
    1.3119
1
1.2526
2
 
M06-2X 1.3782
15
1.4127
15
1.3205
43
1.3763
15
1.3212
34
1.3246
15
1.3234
15
1.3180
15
1.3186
15
1.3155
18
1.1877
1
1.1877
1
1.3139
13
1.3199
15
1.3171
18
1.1880
1
1.3203
14
1.3183
17
1.1877
1
    1.3082
1
1.2487
2
 
PBEPBE 1.4061
33
1.4635
36
1.4702
32
1.4426
31
1.3736
34
1.3699
35
1.3931
34
1.3801
35
1.3781
36
1.3705
35
1.3373
8
1.2172
1
1.3403
12
1.3788
36
1.3722
35
1.2829
9
1.4021
16
1.4084
20
1.2879
8
    1.3374
1
1.2783
2
1.2110
1
PBEPBEultrafine 1.3009
1
1.4329
3
1.3210
1
1.2747
1
1.3703
21
1.3458
3
1.3212
5
1.3412
3
1.2200
1
1.2207
1
1.2172
1
1.2172
1
1.2907
4
1.3483
12
1.3478
12
1.2187
1
1.3480
12
1.3478
12
1.2179
1
    1.3374
1
1.2783
2
 
PBE1PBE 1.3784
11
1.4089
11
1.4089
11
1.3789
11
1.3258
31
1.3259
11
1.3256
11
1.3186
11
1.3194
11
1.3181
11
1.1916
1
1.1916
1
1.3225
11
1.3212
11
1.3196
11
1.1925
1
1.3207
11
1.3196
11
1.1921
1
    1.3106
1
1.2519
2
 
HSEh1PBE 1.3890
14
1.4137
33
1.4168
14
1.3836
14
1.3258
33
1.3284
14
1.3240
33
1.3198
14
1.3205
14
1.3206
14
1.1918
1
1.1918
1
1.3157
12
1.3226
14
1.3182
33
1.1927
1
1.3226
13
1.3221
13
1.1922
1
    1.3117
1
1.2527
2
 
TPSSh 1.4689
1
1.3707
4
1.3707
4
1.3385
4
1.3329
38
1.2855
4
1.3324
38
1.2772
4
1.4598
1
1.3363
40
    1.2813
4
1.2802
4
1.3283
38
1.4547
1
1.2800
4
1.2775
4
1.4540
1
    1.3328
1
1.2705
2
 
wB97X-D 1.4499
1
1.5099
1
1.3970
49
1.5062
1
1.3252
49
1.4311
1
1.4310
1
1.4262
1
1.3209
49
1.4221
1
    1.4316
1
1.4280
1
1.3205
49
1.4238
1
1.4258
1
1.3199
49
1.4229
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3999
29
1.4613
37
1.4616
36
1.6799
35
1.3407
46
1.3607
37
1.3623
39
1.3359
44
1.3399
38
1.3419
36
1.2184
1
1.2184
1
1.3454
42
1.3497
38
1.3373
37
1.3107
15
1.3473
33
1.3534
26
1.3012
12
1.2664
1
1.3168
4
1.3104
5
1.2684
2
1.2155
1
MP2=FULL 1.4009
29
1.4562
34
1.4656
30
1.7250
30
1.3576
38
1.3599
37
1.3624
39
1.3379
38
1.3391
33
1.3399
34
1.2156
1
1.2156
1
1.3351
12
1.3491
36
1.3386
35
1.3178
16
1.3304
21
1.3303
27
1.2939
11
1.2613
1
1.3159
4
1.3083
5
1.2663
2
1.2150
1
ROMP2 1.3730
12
1.4219
13
1.4281
12
1.3987
15
1.3170
16
1.3166
16
1.3170
16
1.2936
16
1.2948
16
1.2958
16
1.2458
1
1.2458
1
1.2747
4
1.3019
16
1.2973
16
1.3069
7
1.3037
13
1.2940
9
1.2995
4
    1.3104
1
1.2822
2
 
MP3 1.2929
1
1.2997
1
1.2997
1
1.2510
1
1.3382
34
1.2113
1
1.3343
39
1.1909
1
1.1909
1
1.1942
1
1.1887
1
1.1887
1
1.2638
4
1.2646
4
1.2580
4
1.1879
1
1.2013
1
1.1926
1
1.1880
1
    1.3121
1
1.2522
2
 
MP3=FULL   1.5312
1
1.5312
1
1.5403
1
1.3308
40
1.4502
1
1.3300
40
1.4250
1
1.4268
1
1.4291
1
    1.2632
4
1.2642
4
1.2545
4
  1.4484
1
1.4275
1
      1.3102
1
1.2504
2
 
MP4 1.2851
1
1.4853
26
1.4464
3
1.4319
3
1.3737
32
1.2905
2
1.2930
2
1.3168
5
1.3541
27
1.2222
1
1.2208
1
1.2208
1
1.3629
12
1.3589
12
1.3462
25
1.2216
1
1.3670
12
1.3523
11
1.2216
1
    1.3274
1
1.2780
2
 
MP4=FULL 1.2851
1
1.4908
11
1.3618
1
1.3140
1
1.3695
12
1.2396
1
1.2416
1
1.2219
1
1.3502
12
1.2207
1
1.2182
1
1.2182
1
  1.3584
12
1.3505
12
1.2194
1
1.3664
12
1.3463
11
1.2193
1
      1.2760
2
 
B2PLYP 1.3555
4
1.3944
4
1.3944
4
1.3549
4
1.3378
26
1.2909
4
1.2920
6
1.2784
4
1.2865
5
1.3106
9
1.2118
1
1.2118
1
1.2848
4
1.2824
4
1.3276
31
1.2126
1
1.2850
4
1.3120
9
1.2123
1
    1.3282
1
1.2718
2
 
B2PLYP=FULL 1.3555
4
1.3612
6
1.3944
4
1.3549
4
1.2847
6
1.2906
4
1.2858
6
1.2780
4
1.2786
4
1.2779
4
    1.2846
4
1.2823
4
1.2789
4
  1.2848
4
1.2791
4
      1.3277
1
1.2712
2
 
B2PLYP=FULLultrafine 1.4585
1
1.5337
1
1.5337
1
1.5460
1
1.3739
9
1.4605
1
1.4636
1
1.4507
1
1.4517
1
1.4470
1
    1.4606
1
1.4551
1
1.4521
1
  1.4592
1
1.4530
1
           
Configuration interaction CID 1.2779
1
1.4260
29
1.4265
29
1.3887
30
1.3266
37
1.2647
2
1.2652
2
1.3072
34
1.1861
1
1.1875
1
1.1823
1
1.1823
1
1.1917
1
1.2529
2
1.2462
2
1.1810
1
1.1952
1
1.1858
1
1.1810
1
    1.3060
1
1.2454
2
 
CISD 1.2781
1
1.4299
32
1.4302
32
1.4025
31
1.3303
37
1.3293
1
1.2696
2
1.3163
32
1.1898
1
1.1908
1
1.1859
1
1.1859
1
1.1957
1
1.2575
2
1.2499
2
1.1846
1
1.1987
1
1.1893
1
1.1846
1
    1.3102
1
1.2494
2
 
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.4173
3
1.4799
34
1.4824
29
1.4537
29
1.3516
35
1.3645
33
1.3526
35
1.3378
35
1.3334
30
1.3269
32
1.2318
3
1.1995
1
1.3368
12
1.3436
36
1.3081
31
1.1985
1
1.3384
18
1.3344
19
1.1986
1
    1.3337
1
1.2690
2
 
QCISD(T) 1.2855
1
1.4049
2
1.4049
2
1.2850
1
1.3727
34
1.2918
2
1.3470
5
1.3114
5
1.3681
2
1.2125
1
1.2502
3
1.2093
1
1.3472
12
1.3399
29
1.3332
29
1.2090
1
1.3293
22
1.3213
11
1.2091
1
    1.3386
1
1.2773
2
 
QCISD(T)=FULL         1.3536
3
  1.3563
3
            1.3431
3
1.3328
3
1.3294
3
1.3504
3
1.3332
3
1.3292
3
    1.3367
1
1.3386
1
 
QCISD(TQ)   1.3334
1
1.3334
1
1.2864
1
1.3307
5
1.2311
1
1.3577
3
1.2107
1
1.2107
1
1.2130
1
1.2089
1
1.2089
1
  1.3439
3
1.3361
3
1.2694
2
1.3514
3
1.2758
2
1.2085
1
         
QCISD(TQ)=FULL         1.3541
3
  1.4193
2
            1.4067
2
1.3934
2
1.3283
1
1.3509
3
1.2703
2
           
Coupled Cluster CCD 1.4149
3
1.4436
30
1.4446
30
1.4154
32
1.3406
37
1.3478
32
1.3421
34
1.3252
35
1.3206
30
1.3213
30
1.2204
3
1.1919
1
1.3299
12
1.3353
34
1.3069
29
1.1908
1
1.3163
27
1.3294
18
1.1909
1
    1.3132
1
1.2544
2
 
CCSD 1.2843
1
1.3871
2
1.3871
2
1.3550
2
1.3378
34
1.2821
2
1.3263
5
1.2930
5
1.3801
3
1.3266
8
1.2285
3
1.1976
1
1.3361
12
1.3321
19
1.3305
20
1.2966
9
1.3295
14
1.3250
16
1.2595
6
    1.3261
1
1.2640
2
 
CCSD=FULL 1.2843
1
1.3169
1
1.3169
1
1.2708
1
1.3417
16
1.2194
1
1.2207
1
1.1992
1
1.1992
1
1.3261
8
1.1951
1
1.1951
1
1.3353
12
1.3362
12
1.3224
16
1.2940
9
1.3407
12
1.3204
16
1.2618
7
    1.3239
1
1.2620
2
 
CCSD(T) 1.2856
1
  1.3314
1
1.2834
1
1.3724
34
1.3302
5
1.3880
4
1.3097
5
1.2848
3
1.2116
1
1.2482
3
1.2083
1
1.3449
13
1.3470
31
1.3314
32
1.2975
11
1.3439
28
1.3338
14
1.2733
8
  1.3135
4
1.3109
5
1.2750
2
 
CCSD(T)=FULL 1.2856
1
1.3313
1
1.3313
1
1.2833
1
1.3775
22
1.2287
1
1.2304
1
1.2090
1
1.2090
1
1.2103
1
1.2058
1
1.2058
1
1.3457
12
1.3447
19
1.3326
19
1.3005
9
1.3593
17
1.3140
12
1.2648
7
  1.3127
4
1.3089
5
1.2732
2
 
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ

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 1.3544
35
1.3089
36
1.3531
35
1.3062
36
1.3508
35
1.3508
35
ROHF 1.2167
1
1.1844
1
1.2144
1
1.1791
1
1.2073
1
1.2072
1
density functional LSDA 1.2411
2
1.1968
2
1.2373
2
1.1896
2
1.2221
2
1.2219
2
SVWN 1.2852
1
1.2392
1
1.2815
1
1.2336
1
1.2702
1
1.2698
1
BLYP 1.3038
1
1.2576
1
1.3008
1
1.2529
1
1.2996
1
1.2996
1
B1B95 1.3647
12
1.3147
12
1.2122
2
1.1689
2
1.2056
2
1.2056
2
B3LYP 1.4251
36
1.3585
36
1.4347
36
1.3552
36
1.4255
35
1.4222
36
B3LYPultrafine 1.2757
1
1.2329
1
1.2728
1
1.2282
1
1.2684
1
1.2684
1
B3PW91 1.2666
1
1.2243
1
1.2636
1
1.2192
1
1.2603
1
1.2602
1
mPW1PW91 1.2601
1
1.2188
1
1.2571
1
1.2137
1
1.2539
1
1.2538
1
M06-2X 1.2468
1
1.2089
1
1.2431
1
1.2023
1
1.2468
1
1.2466
1
PBEPBE 1.2900
1
1.2437
1
1.2870
1
1.2386
1
1.2872
1
1.2871
1
PBEPBEultrafine 1.2900
1
1.2437
1
1.2870
1
1.2387
1
1.2872
1
1.2871
1
PBE1PBE 1.2595
1
1.2180
1
1.2565
1
1.2128
1
1.2539
1
1.2538
1
HSEh1PBE 1.2608
1
1.2188
1
1.2577
1
1.2137
1
1.2547
1
1.2546
1
wB97X-D 1.4928
1
1.4403
1
1.4921
1
1.4401
1
1.4866
1
1.4867
1
Moller Plesset perturbation MP2 1.4471
35
1.3762
36
1.4489
32
1.3729
36
1.4474
35
1.4534
33
MP2=FULL 1.3513
1
1.2637
1
1.3447
1
1.2587
1
1.3557
1
1.3554
1
ROMP2 1.4249
1
1.2934
1
1.4186
1
1.2895
1
1.4484
1
1.4485
1
MP3 1.2789
1
1.2307
1
1.2698
1
1.2236
1
1.2673
1
1.2667
1
MP4 1.3184
1
1.2559
1
1.3183
1
1.2529
1
1.3244
1
1.3246
1
MP4=FULL 1.3184
1
1.2559
1
1.3183
1
1.2529
1
1.3243
1
1.3244
1
B2PLYP 1.3003
1
1.2445
1
1.2970
1
1.2400
1
1.2972
1
1.2971
1
Configuration interaction CID 1.2754
1
1.2235
1
1.2679
1
1.2169
1
1.2663
1
1.2659
1
CISD 1.2801
1
1.2268
1
1.2729
1
1.2204
1
1.2719
1
1.2714
1
Quadratic configuration interaction QCISD 1.2957
1
1.2401
1
1.2896
1
1.2344
1
1.2901
1
1.2898
1
QCISD(T) 1.3029
1
1.2478
1
1.2977
1
1.2428
1
1.2993
1
1.2990
1
QCISD(TQ) 1.3066
1
1.2498
1
1.3004
1
1.2441
1
1.3025
1
1.3021
1
Coupled Cluster CCD 1.2871
1
1.2334
1
1.2801
1
1.2273
1
1.2798
1
1.2794
1
CCSD 1.2932
1
1.2386
1
1.2871
1
1.2327
1
1.2870
1
1.2867
1
CCSD=FULL 1.2932
1
1.2386
1
1.2871
1
1.2327
1
1.2869
1
1.2865
1
CCSD(T) 1.3019
1
1.2471
1
1.2965
1
1.2420
1
1.2980
1
1.2977
1
CCSD(T)=FULL 1.3019
1
1.2471
1
1.2965
1
1.2420
1
1.2979
1
1.2975
1
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.