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Release 18October 2016
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 1.1929
22
PM3 1.3144
21
PM6 1.2626
39
composite G2 1.3032
34
G3 1.3004
35
G3B3 1.3345
37
G3MP2 1.2915
6
G4 1.3198
36
CBS-Q 1.2895
34

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 daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.3467
33
1.3907
34
2.0385
34
1.3589
33
1.2975
42
1.3036
34
1.2927
28
1.2857
35
1.2935
33
1.2941
34
1.2967
10
1.1579
1
1.2924
44
1.2944
34
1.2959
35
1.2722
27
1.2970
32
1.2954
34
1.2424
17
1.2737
1
1.1590
1
1.2298
2
1.2300
2
1.2252
2
1.1640
1
ROHF 1.2581
5
1.3291
15
1.3303
15
1.2743
13
1.2362
14
1.2359
14
1.2356
14
1.2243
14
1.2213
13
1.1777
5
1.1508
1
1.1579
1
1.2227
5
1.2276
14
1.2266
14
1.1918
10
1.2197
12
1.2175
12
1.1968
9
  1.1541
1
1.2283
2
1.2317
2
1.2174
2
 
density functional LSDA 1.3875
33
1.4320
33
1.4326
33
1.4121
32
1.3513
33
1.3527
33
1.3585
33
1.3450
33
1.3454
33
1.3426
32
1.2014
1
1.2014
1
1.3227
15
1.3440
33
1.3435
33
1.2494
5
1.3470
32
1.3463
24
1.2568
4
  1.2078
1
1.2572
2
1.2565
2
1.2609
2
 
SVWN 1.2887
1
1.4097
35
1.3019
1
1.2562
1
1.3235
35
1.3146
17
1.3204
35
1.3073
17
1.3080
17
1.3066
17
1.2014
1
1.2014
1
1.3398
34
1.3099
17
1.3064
17
1.2028
1
1.3070
17
1.3055
17
1.2021
1
  1.2078
1
1.2572
2
1.2565
2
1.2609
2
 
BLYP 1.4276
34
1.4745
35
1.4773
36
1.4545
35
1.3542
46
1.3987
35
1.4021
34
1.4179
34
1.3924
33
1.3956
33
1.2283
1
1.2283
1
1.3526
16
1.3960
36
1.3904
35
1.2295
1
1.3513
12
1.3434
7
1.2288
1
  1.2344
1
1.2943
2
1.2937
2
1.2951
2
 
B1B95 1.3878
33
1.4391
34
1.4403
34
1.4090
33
1.3350
32
1.3315
33
1.3297
34
1.3239
33
1.3243
33
1.3191
30
1.1916
1
1.1916
1
1.3049
16
1.3260
33
1.3233
33
1.2437
5
1.3154
30
1.3131
27
1.2413
5
  1.1958
1
1.2524
2
1.2520
2
1.2580
2
 
B3LYP 1.4004
34
1.4479
37
1.4500
36
1.4210
35
1.3426
36
1.3428
35
1.3628
36
1.3351
35
1.3377
30
1.3365
38
1.3021
7
1.2033
1
1.3350
44
1.3445
35
1.3401
35
1.3069
19
1.3460
32
1.3665
36
1.2899
17
1.1950
1
1.2082
1
1.2669
2
1.2666
2
1.2728
2
1.2123
1
B3LYPultrafine 1.2853
1
1.4002
7
1.3005
1
1.2548
1
1.3356
31
1.3109
7
1.2862
12
1.3056
7
1.2056
1
1.2064
1
1.2033
1
1.2033
1
1.2842
8
1.3242
16
1.3246
22
1.2041
1
1.3232
16
1.3238
39
1.2036
1
  1.2082
1
1.2669
2
1.2666
2
1.2728
2
 
B3PW91 1.3904
30
1.4424
36
1.4438
36
1.4119
35
1.3288
34
1.3320
35
1.3308
35
1.3241
35
1.3266
30
1.3208
34
1.1967
1
1.1967
1
1.3107
16
1.3299
36
1.3286
34
1.1975
1
1.3026
12
1.3066
11
1.1971
1
  1.2014
1
1.2582
2
1.2576
2
1.2636
2
 
mPW1PW91 1.3889
29
1.4152
35
1.4214
31
1.4105
34
1.3229
34
1.3297
34
1.3247
35
1.3177
35
1.3224
34
1.3186
33
1.1919
1
1.1919
1
1.3055
16
1.3243
34
1.3152
34
1.1927
1
1.3088
23
1.3152
19
1.1923
1
  1.1962
1
1.2530
2
1.2526
2
1.2585
2
 
M06-2X 1.3709
19
1.4029
19
1.3225
45
1.3642
19
1.3153
37
1.3127
19
1.3116
19
1.3061
19
1.3067
19
1.3056
22
1.1877
1
1.1877
1
1.3022
17
1.3082
19
1.3072
22
1.1880
1
1.3074
18
1.3075
21
1.1877
1
  1.1909
1
1.2490
2
1.2487
2
1.2554
2
 
PBEPBE 1.4079
31
1.4670
34
1.4746
30
1.4499
29
1.3792
32
1.3750
33
1.4001
32
1.3867
33
1.3843
34
1.3763
33
1.3373
8
1.2172
1
1.3354
16
1.3848
34
1.3779
33
1.2698
5
1.3921
19
1.3991
23
1.2791
4
  1.2226
1
1.2789
2
1.2783
2
1.2777
2
1.2110
1
PBEPBEultrafine 1.3009
1
1.4223
7
1.3210
1
1.2747
1
1.3624
25
1.3313
7
1.3206
9
1.3284
7
1.2200
1
1.2207
1
1.2172
1
1.2172
1
1.3057
8
1.3413
16
1.3397
16
1.2187
1
1.3394
16
1.3390
16
1.2179
1
  1.2227
1
1.2789
2
1.2783
2
1.2778
2
 
PBE1PBE 1.3723
15
1.3995
15
1.3995
15
1.3664
15
1.3198
34
1.3127
15
1.3121
15
1.3054
15
1.3060
15
1.3050
15
1.1916
1
1.1916
1
1.3092
15
1.3081
15
1.3064
15
1.1925
1
1.3070
15
1.3059
15
1.1921
1
  1.1957
1
1.2523
2
1.2519
2
1.2577
2
 
HSEh1PBE 1.3819
18
1.4093
36
1.4075
18
1.3725
18
1.3202
36
1.3169
18
1.3184
36
1.3088
18
1.3093
18
1.3093
18
1.1918
1
1.1918
1
1.3051
16
1.3116
18
1.3125
36
1.1927
1
1.3103
17
1.3097
17
1.1922
1
  1.1961
1
1.2529
2
1.2527
2
1.2584
2
 
TPSSh 1.3960
5
1.3847
8
1.3847
8
1.3506
8
1.3315
40
1.2937
8
1.3310
40
1.2873
8
1.3299
5
1.3344
42
    1.2907
8
1.2904
8
1.3267
40
1.3259
5
1.2881
8
1.2858
8
1.3239
5
  1.2120
1
1.2711
2
1.2705
2
1.2758
2
 
wB97X-D 1.3769
5
1.3972
5
1.3959
51
1.3635
5
1.3231
51
1.3068
5
1.3229
51
1.3004
5
1.3187
51
1.2996
5
    1.3206
51
1.3227
51
1.3183
51
1.2985
5
1.3006
5
1.3178
51
1.2967
5
  1.1983
1
1.1961
1
  1.2597
2
 
B97D3 1.3962
4
1.4015
51
1.4149
4
1.3873
4
1.3434
51
1.3197
4
1.3191
4
1.3173
4
1.3401
51
1.3112
4
    1.3195
4
1.3204
4
1.3136
4
1.3110
4
1.3134
4
1.3381
51
1.3080
4
  1.2188
1
1.2157
1
  1.2683
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 daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3991
29
1.4699
35
1.4704
34
1.4572
30
1.3393
48
1.3643
35
1.3659
37
1.3329
46
1.3453
35
1.3442
34
1.2184
1
1.2184
1
1.3423
44
1.3522
36
1.3415
35
1.3051
17
1.3500
31
1.3474
28
1.2958
14
1.2664
1
1.3168
4
1.3104
5
1.2684
2
1.2907
2
1.2155
1
MP2=FULL 1.4001
29
1.4652
32
1.4766
28
1.4668
25
1.3611
36
1.3634
35
1.3659
37
1.3398
36
1.3414
31
1.3422
32
1.2156
1
1.2156
1
1.3234
16
1.3517
34
1.3407
33
1.3114
18
1.3259
23
1.3256
29
1.2929
14
1.2613
1
1.3159
4
1.3083
5
1.2663
2
1.2846
2
1.2150
1
ROMP2 1.3632
10
1.4185
11
1.4256
10
1.4062
11
1.3064
12
1.3057
12
1.3081
12
1.2803
12
1.2815
12
1.2833
12
1.2458
1
1.2458
1
1.2851
6
1.2885
12
1.2853
12
1.2285
2
1.2960
11
1.2349
4
1.2358
3
  1.2537
1
1.2803
2
1.2822
2
1.3209
2
 
MP3 1.2929
1
1.2997
1
1.2997
1
1.2510
1
1.3424
32
1.2113
1
1.3310
41
1.1909
1
1.1909
1
1.1942
1
1.1887
1
1.1887
1
1.2660
8
1.2666
8
1.2602
8
1.1879
1
1.2013
1
1.1926
1
1.1880
1
  1.1974
1
1.2517
2
1.2522
2
1.2591
2
 
MP3=FULL   1.3988
5
1.3988
5
1.3756
5
1.3277
42
1.3123
5
1.3269
42
1.2920
5
1.2931
5
1.2940
5
    1.2654
8
1.2661
8
1.2565
8
  1.3053
5
1.2905
5
    1.1968
1
1.2500
2
1.2504
2
1.2540
2
 
MP4 1.2851
1
1.4916
24
1.4464
3
1.4319
3
1.3710
32
1.2905
2
1.2930
2
1.3168
5
1.3564
25
1.2222
1
1.2208
1
1.2208
1
1.3493
16
1.3444
16
1.3420
27
1.2216
1
1.3513
16
1.3377
15
1.2216
1
  1.2271
1
1.2766
2
1.2780
2
1.2989
2
 
MP4=FULL 1.2851
1
1.4751
13
1.3618
1
1.3140
1
1.3554
16
1.2396
1
1.2416
1
1.2219
1
1.3361
16
1.2207
1
1.2182
1
1.2182
1
  1.3439
16
1.3360
16
1.2194
1
1.3507
16
1.3314
15
1.2193
1
  1.2265
1
1.2243
1
1.2760
2
1.2925
2
 
B2PLYP 1.3647
8
1.4021
8
1.4021
8
1.3594
8
1.3315
29
1.2948
8
1.2950
10
1.2833
8
1.2875
9
1.3036
13
1.2118
1
1.2118
1
1.2896
8
1.2876
8
1.3250
33
1.2126
1
1.2890
8
1.3050
13
1.2123
1
  1.2175
1
1.2715
2
1.2718
2
1.2849
2
 
B2PLYP=FULL 1.3647
8
1.3699
10
1.4021
8
1.3594
8
1.2876
10
1.2946
8
1.2879
10
1.2830
8
1.2835
8
1.2826
8
    1.2894
8
1.2874
8
1.2840
8
  1.2889
8
1.2835
8
    1.2173
1
1.2710
2
1.2712
2
1.2833
2
 
B2PLYP=FULLultrafine 1.3908
5
1.4346
5
1.4346
5
1.4003
5
1.3509
13
1.3309
5
1.3322
5
1.3205
5
1.3211
5
1.3193
5
    1.3275
5
1.3251
5
1.3217
5
  1.3261
5
1.3208
5
    1.2173
1
1.2143
1
  1.2833
2
 
Configuration interaction CID 1.2779
1
1.4242
29
1.4247
29
1.3960
28
1.3303
35
1.2647
2
1.2652
2
1.3109
32
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
  1.1921
1
1.2454
2
1.2454
2
1.2505
2
 
CISD 1.2781
1
1.4349
30
1.4352
30
1.4091
29
1.3338
35
1.3293
1
1.2696
2
1.3206
30
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
  1.1957
1
1.2493
2
1.2494
2
1.2547
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 daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.4173
3
1.4804
32
1.4833
27
1.4501
29
1.3555
33
1.3695
31
1.3567
33
1.3420
33
1.3381
28
1.3310
30
1.2318
3
1.1995
1
1.3284
16
1.3479
34
1.3144
28
1.1985
1
1.3367
21
1.3311
22
1.1986
1
  1.2080
1
1.2680
2
1.2690
2
1.2722
2
 
QCISD(T) 1.2855
1
1.4049
2
1.4049
2
1.2850
1
1.3791
32
1.2918
2
1.3470
5
1.3177
9
1.3681
2
1.2125
1
1.2502
3
1.2093
1
1.3436
16
1.3465
27
1.3374
27
1.2090
1
1.3339
22
1.3198
15
1.2091
1
  1.2165
1
1.2757
2
1.2773
2
1.2857
2
 
QCISD(T)=FULL         1.3483
7
  1.3506
7
            1.3405
7
1.3197
7
1.3154
7
1.3437
7
1.3197
7
1.3137
5
  1.2159
1
1.2739
2
1.3386
1
1.2798
2
 
QCISD(TQ)   1.3334
1
1.3334
1
1.2864
1
1.3424
9
1.2311
1
1.3584
7
1.2107
1
1.2107
1
1.2130
1
1.2089
1
1.2089
1
  1.3469
7
1.3238
7
1.2812
4
1.3504
7
1.2873
4
1.2796
2
           
QCISD(TQ)=FULL         1.3553
7
  1.3783
6
            1.3678
6
1.3368
6
1.3030
3
1.3497
7
1.2813
4
1.3475
1
           
Coupled Cluster CCD 1.4149
3
1.4423
30
1.4433
30
1.4234
30
1.3441
35
1.3525
30
1.3462
32
1.3290
33
1.3247
28
1.3257
28
1.2204
3
1.1919
1
1.3156
16
1.3395
32
1.3103
27
1.1908
1
1.3211
26
1.3224
21
1.1909
1
  1.2015
1
1.2540
2
1.2544
2
1.2623
2
 
CCSD 1.2843
1
1.3871
2
1.3871
2
1.3550
2
1.3408
32
1.2821
2
1.3263
5
1.2930
5
1.3801
3
1.3116
12
1.2285
3
1.1976
1
1.3252
16
1.3295
22
1.3266
23
1.2904
13
1.3220
18
1.3165
20
1.2641
8
  1.2063
1
1.2632
2
1.2640
2
1.2703
2
 
CCSD=FULL 1.2843
1
1.3169
1
1.3169
1
1.2708
1
1.3338
20
1.2194
1
1.2207
1
1.1992
1
1.1992
1
1.3107
12
1.1951
1
1.1951
1
1.3244
16
1.3254
16
1.3136
20
1.2878
13
1.3293
16
1.3116
20
1.2647
9
  1.2056
1
1.2612
2
1.2620
2
1.2648
2
 
CCSD(T) 1.2856
1
  1.3314
1
1.2834
1
1.3697
34
1.3262
9
1.3559
8
1.3055
9
1.2941
7
1.2807
5
1.2482
3
1.2083
1
1.3371
17
1.3510
29
1.3339
30
1.3012
14
1.3480
26
1.3301
16
1.2817
9
  1.3134
4
1.3109
5
1.2750
2
1.2843
2
 
CCSD(T)=FULL 1.2856
1
1.3313
1
1.3313
1
1.2833
1
1.3734
24
1.2287
1
1.2304
1
1.2090
1
1.2090
1
1.2103
1
1.2058
1
1.2058
1
1.3370
16
1.3438
22
1.3293
21
1.2977
13
1.3558
19
1.3117
14
1.2749
8
  1.3126
4
1.3089
5
1.2732
2
1.2784
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 daug-cc-pVTZ 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 1.3580
33
1.3130
34
1.3568
33
1.3104
34
1.3547
33
1.3547
33
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 1.3751
11
1.3147
12
1.2122
2
1.1689
2
1.2056
2
1.2056
2
B3LYP 1.4287
34
1.3613
34
1.4391
34
1.3580
34
1.4299
33
1.4262
34
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 1.3670
5
1.3213
5
1.3650
5
1.3183
5
1.3614
5
1.3615
5
Moller Plesset perturbation MP2 1.4608
33
1.3817
34
1.4518
32
1.3781
34
1.4609
31
1.4585
31
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.