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Release 19April 2018
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for F-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 1.2654
8
PM3 1.3482
5
PM6 1.3317
27
composite G2 1.3444
28
G3 1.3444
28
G3B3 1.3587
28
G4 1.3429
33
CBS-Q 1.3572
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
hartree fock HF 1.3451
28
1.3676
28
1.3676
28
1.3830
28
1.3376
33
1.3445
28
1.3359
26
1.3418
28
1.3419
28
1.3343
28
1.2906
12
1.2796
4
1.3231
30
1.3364
41
1.3529
28
1.3346
28
1.3240
14
1.3468
24
1.3253
28
1.3124
12
1.2985
4
1.2825
4
ROHF 1.4022
3
1.3850
11
1.3850
11
1.4017
11
1.3627
11
1.3627
11
1.3326
11
1.3582
11
1.3582
11
1.3970
3
1.2887
2
  1.3019
5
  1.3703
11
1.3481
11
1.3497
8
1.3415
11
1.3229
11
1.3481
5
   
density functional LSDA 1.3627
28
1.3671
28
1.3671
28
1.3804
28
1.3485
28
1.3485
28
1.3431
28
1.3479
28
1.3479
28
1.3392
28
1.2945
6
1.2925
4
1.3198
12
  1.3545
28
1.3438
28
1.3137
7
1.3492
28
1.3305
18
1.3034
7
1.3158
3
1.3077
3
BLYP 1.3825
28
1.3871
28
1.3871
28
1.4026
28
1.3665
41
1.3700
28
1.3653
28
1.3703
28
1.3703
28
1.3595
28
1.3144
6
1.3122
4
1.3401
12
  1.3759
28
1.3663
28
1.3133
4
1.3525
15
1.3412
9
1.3137
4
1.3354
3
1.3271
3
B1B95 1.3548
24
1.3670
24
1.3670
24
1.3811
24
1.3459
24
1.3465
24
1.3369
24
1.3448
24
1.3449
24
1.3373
24
1.2968
6
1.2944
4
1.3230
12
  1.3529
24
1.3390
24
1.3338
7
1.3376
21
1.3367
15
1.2959
4
1.3188
3
1.3084
3
B3LYP 1.3686
28
1.3770
28
1.3770
28
1.3920
28
1.3586
28
1.3586
28
1.3526
28
1.3581
28
1.3826
18
1.3488
28
1.3091
12
1.2990
4
1.3434
30
1.3503
41
1.3650
28
1.3539
28
1.3514
12
1.3632
24
1.3490
24
1.3305
12
1.3129
4
1.3140
3
B3LYPultrafine 1.3182
4
1.3516
9
1.3323
4
1.3427
4
1.3586
28
1.3295
9
1.3355
9
1.3289
9
1.3037
4
1.2996
6
1.3012
6
1.2990
4
1.3286
12
  1.3366
12
1.3247
14
1.3003
4
1.3420
12
1.3398
33
1.3006
4
1.3231
3
1.3140
3
B3PW91 1.3916
18
1.3772
28
1.3772
28
1.3919
28
1.3578
28
1.3581
28
1.3507
28
1.3570
28
1.3814
18
1.3484
28
1.2999
6
1.2976
4
1.3266
12
  1.3646
28
1.3522
28
1.2990
4
1.3386
15
1.3263
9
1.2992
4
1.3223
3
1.3121
3
mPW1PW91 1.3883
18
1.3745
28
1.3898
19
1.3890
28
1.3553
28
1.3554
28
1.3476
28
1.3541
28
1.3541
28
1.3459
28
1.2972
6
1.2948
4
1.3241
12
  1.3620
28
1.3548
24
1.2964
4
1.3463
21
1.3379
15
1.2966
4
1.3198
3
1.3094
3
M06-2X 1.3316
12
1.3487
12
1.3620
41
1.3627
12
1.3448
27
1.3257
12
1.3292
12
1.3242
12
1.3242
12
1.3173
12
1.2969
6
1.2943
4
1.3225
12
  1.3335
12
1.3209
12
1.2957
4
1.3374
12
1.3219
12
1.2959
4
   
PBEPBE 1.4020
18
1.3850
28
1.3962
21
1.4219
18
1.3669
28
1.3670
28
1.3614
28
1.3727
24
1.3669
28
1.3573
28
1.3187
12
1.3091
4
1.3366
12
1.3581
41
1.3736
28
1.3623
28
1.3332
7
1.3772
11
1.3469
17
1.3180
7
1.3332
3
1.3235
3
PBEPBEultrafine 1.3298
4
1.3607
9
1.3418
4
1.3531
4
1.3347
18
1.3390
9
1.3454
9
1.3391
9
1.3142
4
1.3095
6
1.3112
6
1.3092
4
1.3366
12
  1.3445
12
1.3335
12
1.3105
4
1.3502
12
1.3351
12
1.3108
4
1.3332
3
1.3235
3
PBE1PBE 1.3349
12
1.3520
12
1.3520
12
1.3648
12
1.3342
27
1.3264
12
1.3303
12
1.3248
12
1.3248
12
1.3176
12
1.2974
6
1.2950
4
1.3244
12
  1.3344
12
1.3220
12
1.2966
4
1.3389
12
1.3232
12
1.2968
4
1.3201
3
1.3096
3
HSEh1PBE 1.3353
12
1.3598
24
1.3523
12
1.3653
12
1.3372
24
1.3268
12
1.3386
24
1.3252
12
1.3253
12
1.3178
12
1.2977
6
1.2954
4
1.3250
12
  1.3347
12
1.3317
24
1.2969
4
1.3393
12
1.3237
12
1.2971
4
1.3204
3
1.3101
3
TPSSh 1.3439
5
1.3682
8
1.3682
8
1.3831
8
1.3538
33
1.3410
8
1.3481
33
1.3398
8
1.3530
5
1.3635
30
1.3105
2
  1.3391
8
  1.3487
8
1.3479
33
1.3120
2
1.3570
8
1.3407
8
1.3120
2
   
wB97X-D 1.3414
5
1.3687
5
1.3749
41
1.3861
5
1.3565
41
1.3482
5
1.3524
41
1.3495
5
1.3556
41
1.3381
5
1.3052
2
  1.3501
41
  1.3528
41
1.3502
41
1.3066
2
1.3634
5
1.3459
41
1.3065
2
   
B97D3 1.3516
5
1.3847
41
1.3788
5
1.3963
5
1.3663
41
1.3574
5
1.3629
41
1.3590
5
1.3651
41
1.3472
5
1.3540
41
  1.3588
5
  1.3668
5
1.3617
41
1.3189
2
1.3744
5
1.3439
41
1.3188
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.3785
18
1.3825
28
1.3825
28
1.4072
28
1.3518
41
1.3652
28
1.3587
28
1.3456
41
1.3580
28
1.3542
18
1.3015
6
1.2989
4
1.3441
30
1.3533
41
1.3705
28
1.3472
25
1.3375
9
1.3735
24
1.3442
15
1.3364
9
1.3180
4
1.3023
4
MP2=FULL 1.3647
22
1.3870
24
1.3902
22
1.4164
22
1.3628
28
1.3689
24
1.3609
24
1.3576
28
1.3814
18
1.3457
19
1.2991
6
1.2965
4
1.3282
12
  1.3757
24
1.3525
19
1.3342
9
1.3638
17
1.3385
18
1.3327
9
1.3171
4
1.3002
4
ROMP2 1.3788
11
1.4009
11
1.4009
11
1.4300
11
1.3848
11
1.3848
11
1.3576
11
1.3762
11
1.3762
11
1.3685
11
1.3067
2
  1.3242
5
  1.3900
11
1.3554
8
1.3947
3
1.3708
11
       
MP3 1.3042
4
1.3331
4
1.3331
4
1.3514
4
1.3597
28
1.3071
4
1.3553
29
1.2973
4
1.2973
4
1.2918
4
1.2934
6
1.2909
4
1.3216
12
  1.3364
12
1.3186
12
1.2921
4
1.3217
4
1.2972
4
1.2577
1
1.3210
3
1.3060
3
MP3=FULL   1.3690
5
1.3690
5
1.3947
5
1.3485
33
1.3478
5
1.3421
33
1.3422
5
1.3416
5
1.3281
5
1.2960
2
  1.3322
8
  1.3477
8
1.3267
8
  1.3658
5
1.3367
5
     
MP4 1.3136
4
1.3937
22
1.3413
4
1.3624
4
1.3672
28
1.3154
4
1.3205
4
1.3073
4
1.3708
22
1.3003
4
1.3039
6
1.3015
4
1.3320
12
  1.3455
12
1.3456
27
1.3026
4
1.3577
12
1.3321
12
1.3037
4
1.3295
3
1.3152
3
MP4=FULL 1.3136
4
1.3624
12
1.3412
4
1.3622
4
1.3367
12
1.3134
4
1.3184
4
1.3065
4
1.3305
12
1.2933
4
1.3014
6
1.2990
4
1.3074
4
  1.3447
12
1.3245
12
1.2992
4
1.3561
12
1.3269
12
1.2997
4
1.3287
3
1.3132
3
B2PLYP 1.3345
9
1.3599
9
1.3599
9
1.3784
9
1.3446
20
1.3353
9
1.3410
9
1.3323
9
1.3322
9
1.3239
9
1.2906
3
1.2609
1
1.3327
9
  1.3433
9
1.3679
33
1.2621
1
1.3508
9
1.3319
9
1.2627
1
   
B2PLYP=FULL 1.3345
9
1.3599
9
1.3599
9
1.3783
9
1.3347
9
1.3347
9
1.3403
9
1.3320
9
1.3319
9
1.3223
9
1.2898
3
1.2600
1
1.3323
9
  1.3431
9
1.3286
9
1.2610
1
1.3503
9
1.3304
9
1.2614
1
   
B2PLYP=FULLultrafine 1.3359
5
1.3678
5
1.3678
5
1.3892
5
1.3336
10
1.3484
5
1.3563
5
1.3480
5
1.3479
5
1.3358
5
1.3048
2
  1.3485
5
  1.3572
5
1.3437
5
  1.3660
5
1.3463
5
     
Configuration interaction CID 1.3052
4
1.3847
22
1.3847
22
1.4076
22
1.3548
28
1.3036
4
1.3064
4
1.3501
26
1.2944
4
1.2880
4
1.2894
6
1.2865
4
1.2950
4
  1.3131
6
1.2939
6
1.2875
4
1.3167
4
1.2924
4
1.2562
1
1.3168
3
1.3007
3
CISD 1.3080
4
1.3859
22
1.3859
22
1.4090
22
1.3555
28
1.3045
4
1.3074
4
1.3582
22
1.2954
4
1.2887
4
1.2902
6
1.2873
4
1.2960
4
  1.3142
6
1.2947
6
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 Def2TZVPP 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
1.3836
28
1.3917
22
1.4182
22
1.3642
28
1.3825
19
1.3664
21
1.3569
28
1.3627
24
1.3497
19
1.2987
6
1.2964
4
1.3277
12
  1.3564
17
1.3403
15
1.2972
4
1.3671
15
1.3413
15
1.2662
1
1.3260
3
1.3101
3
QCISD(T) 1.3134
4
1.3401
4
1.3401
4
1.3603
4
1.3657
28
1.3136
4
1.3180
4
1.3277
13
1.3055
4
1.2986
4
1.3015
6
1.2991
4
1.3301
12
  1.3741
18
1.3430
15
1.3002
4
1.3529
15
1.3297
12
1.3011
4
1.3276
3
1.3127
3
QCISD(T)=FULL         1.3531
5
  1.3603
5
      1.3038
2
      1.3617
5
1.3411
5
1.3038
2
1.3737
5
1.3440
5
1.3042
2
   
QCISD(TQ) 1.3106
4
1.3387
4
1.3387
4
1.3585
4
1.3151
6
1.3124
4
1.3164
4
1.3041
4
1.3041
4
1.2973
4
1.3000
6
1.2976
4
1.3049
4
  1.3189
4
1.3016
4
1.2661
1
1.3329
6
1.3042
4
  1.3266
3
1.3115
3
QCISD(TQ)=FULL                     1.3022
2
            1.3384
2
       
Coupled Cluster CCD 1.3065
4
1.3883
22
1.3883
22
1.4136
22
1.3609
28
1.3712
22
1.3604
22
1.3566
26
1.3637
22
1.3471
19
1.2959
6
1.2936
4
1.3240
12
  1.3638
20
1.3373
15
1.2946
4
1.3585
18
1.3383
15
1.2629
1
1.3144
4
1.2970
4
CCSD 1.3086
4
1.3371
4
1.3371
4
1.3571
4
1.3689
24
1.3111
4
1.3148
4
1.3022
4
1.3022
4
1.3181
9
1.2975
6
1.2951
4
1.3263
12
  1.3582
15
1.3391
15
1.2984
6
1.3509
12
1.3251
12
1.2907
3
1.3247
3
1.3091
3
CCSD=FULL 1.3086
4
1.3370
4
1.3370
4
1.3569
4
1.3325
12
1.3091
4
1.3127
4
1.3013
4
1.3013
4
1.3121
9
1.2951
6
1.2927
4
1.3250
12
  1.3404
12
1.3187
12
1.2951
6
1.3493
12
1.3200
12
1.2865
3
1.3238
3
1.3072
3
CCSD(T) 1.3122
4
1.3396
4
1.3395
4
1.3596
4
1.3572
24
1.3325
15
1.3420
9
1.3271
13
1.3292
9
1.3204
9
1.3009
6
1.2986
4
1.3294
12
  1.3735
18
1.3424
15
1.3360
9
1.3657
18
1.3424
15
1.3028
6
1.3189
4
1.3017
4
CCSD(T)=FULL 1.3122
4
1.3394
4
1.3394
4
1.3593
4
1.3529
15
1.3111
4
1.3152
4
1.3040
4
1.3040
4
1.2912
4
1.2984
6
1.2961
4
1.3282
12
  1.3612
15
1.3383
15
1.2986
6
1.3688
15
1.3292
12
1.2989
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.3716
25
1.3382
25
1.3699
25
1.3440
28
1.3875
28
1.3874
28
density functional LSDA         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         1.3959
28
1.3589
28
1.3950
28
1.3582
28
1.3993
28
1.3992
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
wB97X-D         1.3877
5
1.3533
5
1.3868
5
1.3533
5
1.3938
5
1.3937
5
Moller Plesset perturbation MP2         1.4119
28
1.3657
28
1.4089
28
1.3648
28
1.4180
28
1.4178
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.