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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 B-F


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 1.2366
11
PM3 1.3661
3
PM6 1.3324
25
composite G2 1.3383
28
G3 1.3383
28
G3B3 1.3539
28
G4 1.3439
28
CBS-Q 1.3496
23

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-pCVDZ cc-pCVTZ
hartree fock HF 1.3427
28
1.3634
28
1.3634
28
1.3781
28
1.3384
28
1.3382
28
1.3249
26
1.3341
28
1.3341
28
1.3278
28
1.2910
10
1.2796
4
1.3218
25
1.3458
28
1.3266
28
1.3145
17
1.3342
24
1.3140
28
1.3016
12
1.2985
4
1.2825
4
ROHF 1.3589
6
1.3805
12
1.3805
12
1.3947
12
1.3552
12
1.3552
12
1.3274
12
1.3502
12
1.3502
12
1.3400
6
    1.3064
3
1.3621
12
1.3414
12
1.3405
9
1.3359
12
1.3184
12
1.3347
6
   
density functional LSDA 1.3658
26
1.3660
26
1.3660
26
1.3779
26
1.3460
26
1.3460
26
1.3390
26
1.3446
26
1.3446
26
1.3368
26
1.2925
4
1.2925
4
1.3034
7
1.3515
26
1.3406
26
1.3117
10
1.3449
26
1.3232
16
1.3045
10
1.3158
3
1.3077
3
SVWN 1.3157
4
1.3507
19
1.3259
4
1.3350
4
1.3246
18
1.3062
7
1.3296
19
1.3026
7
1.3026
7
1.2971
7
1.2925
4
1.2925
4
1.3352
22
1.3119
7
1.3015
7
1.2940
4
1.3156
7
1.3021
7
1.2942
4
1.3158
3
1.3077
3
BLYP 1.3836
28
1.3842
28
1.3842
28
1.3991
28
1.3675
36
1.3654
28
1.3568
28
1.3639
28
1.3639
28
1.3546
28
1.3122
4
1.3122
4
1.3238
7
1.3704
28
1.3595
28
1.3133
4
1.3406
10
1.3163
4
1.3137
4
1.3354
3
1.3271
3
B1B95 1.3551
24
1.3633
24
1.3633
24
1.3765
24
1.3399
24
1.3405
24
1.3270
24
1.3371
24
1.3371
24
1.3310
24
1.2944
4
1.2944
4
1.3081
7
1.3461
24
1.3310
24
1.3190
12
1.3329
24
1.3191
15
1.2903
9
1.3188
3
1.3084
3
B3LYP 1.3688
28
1.3736
28
1.3736
28
1.3879
28
1.3512
27
1.3534
28
1.3438
28
1.3512
28
1.3718
18
1.3433
28
1.3097
10
1.2990
4
1.3422
25
1.3590
28
1.3468
28
1.3408
15
1.3526
24
1.3377
24
1.3200
15
1.3129
4
1.3140
3
B3LYPultrafine 1.3182
4
1.3323
4
1.3323
4
1.3427
4
1.3534
28
1.3067
4
1.3105
4
1.3037
4
1.3037
4
1.2971
4
1.2990
4
1.2990
4
1.3134
7
1.3224
7
1.3129
9
1.3003
4
1.3266
7
1.3384
28
1.3006
4
1.3231
3
1.3140
3
B3PW91 1.3916
18
1.3738
28
1.3738
28
1.3877
28
1.3524
28
1.3527
28
1.3419
28
1.3500
28
1.3705
18
1.3428
28
1.2976
4
1.2976
4
1.3114
7
1.3585
28
1.3450
28
1.2990
4
1.3267
10
1.3016
4
1.2992
4
1.3223
3
1.3121
3
mPW1PW91 1.3879
18
1.3710
28
1.3846
19
1.3847
28
1.3499
28
1.3499
28
1.3388
28
1.3470
28
1.3471
28
1.3401
28
1.2948
4
1.2948
4
1.3090
7
1.3558
28
1.3462
24
1.2964
4
1.3421
16
1.3352
10
1.2966
4
1.3198
3
1.3094
3
M06-2X 1.3273
7
1.3389
7
1.3632
28
1.3498
7
1.3450
22
1.3125
7
1.3145
7
1.3092
7
1.3092
7
1.3046
7
1.2943
4
1.2943
4
1.3075
7
1.3194
7
1.3068
7
1.2957
4
1.3226
7
1.3075
7
1.2959
4
   
PBEPBE 1.4033
18
1.3820
28
1.3922
21
1.4163
18
1.3621
28
1.3621
28
1.3529
28
1.3649
24
1.3602
28
1.3521
28
1.3194
10
1.3091
4
1.3202
7
1.3679
28
1.3554
28
1.3249
12
1.3799
6
1.3424
12
1.3113
12
1.3332
3
1.3235
3
PBEPBEultrafine 1.3298
4
1.3418
4
1.3418
4
1.3531
4
1.3262
13
1.3165
4
1.3207
4
1.3142
4
1.3142
4
1.3071
4
1.3092
4
1.3092
4
1.3202
7
1.3292
7
1.3178
7
1.3105
4
1.3333
7
1.3188
7
1.3108
4
1.3332
3
1.3235
3
PBE1PBE 1.3320
7
1.3425
7
1.3425
7
1.3522
7
1.3318
22
1.3132
7
1.3154
7
1.3097
7
1.3097
7
1.3047
7
1.2950
4
1.2950
4
1.3094
7
1.3202
7
1.3078
7
1.2966
4
1.3238
7
1.3086
7
1.2968
4
1.3201
3
1.3096
3
HSEh1PBE 1.3325
7
1.3582
19
1.3428
7
1.3526
7
1.3351
19
1.3136
7
1.3351
19
1.3101
7
1.3101
7
1.3050
7
1.2954
4
1.2954
4
1.3099
7
1.3205
7
1.3288
19
1.2969
4
1.3241
7
1.3091
7
1.2971
4
1.3204
3
1.3101
3
TPSSh   1.3632
3
1.3632
3
1.3733
3
1.3542
28
1.3227
3
1.3462
28
1.3178
3
  1.3677
25
    1.3174
3
1.3285
3
1.3478
28
  1.3401
3
1.3244
3
     
wB97X-D     1.3757
36
  1.3576
36
      1.3564
36
          1.3510
36
    1.3459
36
     
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.3780
18
1.3793
28
1.3793
28
1.4036
28
1.3512
36
1.3599
28
1.3498
28
1.3450
36
1.3514
28
1.3527
15
1.2989
4
1.2989
4
1.3429
25
1.3647
28
1.3428
22
1.3333
9
1.3633
24
1.3287
12
1.3242
9
1.3180
4
1.3023
4
MP2=FULL 1.3643
22
1.3833
24
1.3862
22
1.4118
22
1.3574
28
1.3627
24
1.3505
24
1.3509
28
1.3710
18
1.3436
16
1.2965
4
1.2965
4
1.3133
7
1.3689
24
1.3480
16
1.3299
9
1.3597
12
1.3358
13
1.3203
9
1.3171
4
1.3002
4
ROMP2 1.3801
12
1.4004
12
1.4004
12
1.4283
12
1.3812
12
1.3812
12
1.3561
12
1.3724
12
1.3724
12
1.3649
12
    1.3309
3
1.3861
12
1.3530
9
1.3551
6
1.3688
12
1.3199
3
     
MP3 1.3042
4
1.3331
4
1.3331
4
1.3514
4
1.3537
28
1.3071
4
1.3552
24
1.2973
4
1.2973
4
1.2918
4
1.2909
4
1.2909
4
1.3071
7
1.3223
7
1.3048
7
1.2921
4
1.3217
4
1.2972
4
1.2577
1
1.3210
3
1.3060
3
MP3=FULL         1.3486
28
  1.3400
28
          1.3178
3
1.3347
3
1.3138
3
           
MP4 1.3136
4
1.3907
22
1.3413
4
1.3624
4
1.3665
25
1.3154
4
1.3205
4
1.3073
4
1.3630
22
1.3003
4
1.3015
4
1.3015
4
1.3181
7
1.3324
7
1.3453
22
1.3026
4
1.3431
7
1.3182
7
1.3037
4
1.3295
3
1.3152
3
MP4=FULL 1.3136
4
1.3534
7
1.3412
4
1.3622
4
1.3237
7
1.3134
4
1.3184
4
1.3065
4
1.3165
7
1.2933
4
1.2990
4
1.2990
4
1.3074
4
1.3316
7
1.3111
7
1.2992
4
1.3415
7
1.3126
7
1.2997
4
1.3287
3
1.3132
3
B2PLYP 1.3327
4
1.3500
4
1.3500
4
1.3648
4
1.3431
15
1.3181
4
1.3210
4
1.3123
4
1.3123
4
1.3074
4
1.2609
1
1.2609
1
1.3125
4
1.3257
4
1.3720
28
1.2621
1
1.3313
4
1.3122
4
1.2627
1
   
B2PLYP=FULL 1.3327
4
1.3500
4
1.3500
4
1.3647
4
1.3175
4
1.3175
4
1.3203
4
1.3120
4
1.3120
4
1.3055
4
1.2600
1
1.2600
1
1.3121
4
1.3254
4
1.3097
4
1.2610
1
1.3308
4
1.3106
4
1.2614
1
   
B2PLYP=FULLultrafine         1.3187
5
                               
Configuration interaction CID 1.3052
4
1.3798
22
1.3798
22
1.4020
22
1.3490
28
1.3036
4
1.3064
4
1.3423
26
1.2944
4
1.2880
4
1.2865
4
1.2865
4
1.2950
4
1.3092
4
1.2909
4
1.2875
4
1.3167
4
1.2924
4
1.2562
1
1.3168
3
1.3007
3
CISD 1.3080
4
1.3814
22
1.3814
22
1.4039
22
1.3498
28
1.3045
4
1.3074
4
1.3492
22
1.2954
4
1.2887
4
1.2873
4
1.2873
4
1.2960
4
1.3103
4
1.2917
4
1.2882
4
1.3178
4
1.2932
4
1.2576
1
1.3176
3
1.3013
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 1.3107
4
1.3806
28
1.3878
22
1.4138
22
1.3589
28
1.3748
19
1.3544
21
1.3501
28
1.3550
24
1.3484
16
1.2964
4
1.2964
4
1.3139
7
1.3469
17
1.3321
12
1.2972
4
1.3642
10
1.3392
10
1.2662
1
1.3260
3
1.3101
3
QCISD(T) 1.3134
4
1.3401
4
1.3401
4
1.3603
4
1.3607
28
1.3136
4
1.3180
4
1.3140
8
1.3055
4
1.2986
4
1.2991
4
1.2991
4
1.3164
7
1.3657
18
1.3350
12
1.3002
4
1.3371
15
1.3056
9
1.3011
4
1.3276
3
1.3127
3
QCISD(TQ) 1.3106
4
1.3387
4
1.3387
4
1.3585
4
1.3124
4
1.3124
4
1.3164
4
1.3041
4
1.3041
4
1.2973
4
1.2976
4
1.2976
4
1.3049
4
1.3189
4
1.3016
4
1.2661
1
1.3293
4
1.3042
4
  1.3266
3
1.3115
3
Coupled Cluster CCD 1.3065
4
1.3836
22
1.3836
22
1.4082
22
1.3551
28
1.3639
22
1.3485
22
1.3488
26
1.3546
22
1.3454
16
1.2936
4
1.2936
4
1.3095
7
1.3550
20
1.3287
12
1.2946
4
1.3443
18
1.3232
12
1.2629
1
1.3144
4
1.2970
4
CCSD 1.3086
4
1.3371
4
1.3371
4
1.3571
4
1.3657
22
1.3111
4
1.3148
4
1.3022
4
1.3022
4
1.2956
4
1.2951
4
1.2951
4
1.3122
7
1.3574
10
1.3381
10
1.2961
4
1.3365
7
1.3113
7
1.2647
1
1.3247
3
1.3091
3
CCSD=FULL 1.3086
4
1.3370
4
1.3370
4
1.3569
4
1.3193
7
1.3091
4
1.3127
4
1.3013
4
1.3013
4
1.2888
4
1.2927
4
1.2927
4
1.3109
7
1.3270
7
1.3052
7
1.2928
4
1.3348
7
1.3058
7
1.2599
1
1.3238
3
1.3072
3
CCSD(T) 1.3122
4
1.3396
4
1.3395
4
1.3596
4
1.3579
19
1.3216
10
1.3174
4
1.3133
8
1.3049
4
1.2981
4
1.2986
4
1.2986
4
1.3156
7
1.3649
18
1.3343
12
1.3322
9
1.3524
18
1.3275
12
1.2864
6
1.3189
4
1.3017
4
CCSD(T)=FULL 1.3122
4
1.3394
4
1.3394
4
1.3593
4
1.3530
10
1.3111
4
1.3152
4
1.3040
4
1.3040
4
1.2912
4
1.2961
4
1.2961
4
1.3143
7
1.3611
10
1.3373
10
1.2927
6
1.3667
10
1.3336
10
1.2822
6
1.3180
4
1.2997
4
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-pCVDZ 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 1.3646
25
1.3298
25
1.3623
25
1.3363
28
1.3821
28
1.3879
25
density functional LSDA 1.3502
4
1.3203
4
1.3476
4
1.3178
4
1.3433
4
1.3427
4
SVWN 1.3502
4
1.3203
4
1.3476
4
1.3178
4
1.3433
4
1.3427
4
BLYP 1.3573
4
1.3265
4
1.3552
4
1.3245
4
1.3637
4
1.3638
4
B1B95 1.3484
10
1.3190
10
1.3361
4
1.3069
4
1.3462
4
1.3461
4
B3LYP 1.3906
28
1.3526
28
1.3893
28
1.3517
28
1.3948
28
1.3947
28
B3LYPultrafine 1.3452
4
1.3152
4
1.3428
4
1.3131
4
1.3506
4
1.3505
4
B3PW91 1.3432
4
1.3130
4
1.3407
4
1.3110
4
1.3498
4
1.3497
4
mPW1PW91 1.3402
4
1.3100
4
1.3376
4
1.3080
4
1.3471
4
1.3470
4
M06-2X 1.3343
4
1.3062
4
1.3317
4
1.3034
4
1.3462
4
1.3462
4
PBEPBE 1.3548
4
1.3237
4
1.3523
4
1.3215
4
1.3616
4
1.3615
4
PBEPBEultrafine 1.3548
4
1.3237
4
1.3523
4
1.3215
4
1.3616
4
1.3615
4
PBE1PBE 1.3408
4
1.3104
4
1.3381
4
1.3083
4
1.3476
4
1.3475
4
HSEh1PBE 1.3416
4
1.3110
4
1.3389
4
1.3089
4
1.3481
4
1.3480
4
Moller Plesset perturbation MP2 1.4071
28
1.3593
28
1.4035
28
1.3580
28
1.4141
28
1.4139
28
MP2=FULL 1.3601
4
1.3161
4
1.3562
4
1.3137
4
1.3687
4
1.3684
4
MP3 1.3540
4
1.3101
4
1.3489
4
1.3071
4
1.3621
4
1.3617
4
MP4 1.3662
4
1.3191
4
1.3627
4
1.3168
4
1.3749
4
1.3747
4
MP4=FULL 1.3662
4
1.3191
4
1.3627
4
1.3168
4
1.3747
4
1.3743
4
B2PLYP 1.3420
1
1.2894
1
1.3364
1
1.2839
1
1.3537
1
1.3537
1
B2PLYP=FULL 1.3420
1
1.2894
1
1.3364
1
1.2839
1
1.3536
1
1.3536
1
Configuration interaction CID 1.3505
4
1.3062
4
1.3457
4
1.3033
4
1.3588
4
1.3585
4
CISD 1.3523
4
1.3072
4
1.3473
4
1.3043
4
1.3605
4
1.3602
4
Quadratic configuration interaction QCISD 1.3623
4
1.3157
4
1.3582
4
1.3130
4
1.3711
4
1.3709
4
QCISD(T) 1.3632
4
1.3166
4
1.3596
4
1.3143
4
1.3719
4
1.3716
4
QCISD(TQ) 1.3609
4
1.3151
4
1.3569
4
1.3127
4
1.3695
4
1.3692
4
Coupled Cluster CCD 1.3575
4
1.3126
4
1.3534
4
1.3098
4
1.3662
4
1.3659
4
CCSD 1.3597
4
1.3140
4
1.3556
4
1.3113
4
1.3686
4
1.3683
4
CCSD=FULL 1.3597
4
1.3140
4
1.3556
4
1.3113
4
1.3683
4
1.3679
4
CCSD(T) 1.3623
4
1.3161
4
1.3586
4
1.3137
4
1.3710
4
1.3707
4
CCSD(T)=FULL 1.3623
4
1.3161
4
1.3586
4
1.3137
4
1.3708
4
1.3703
4
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.