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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 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 1.2752
9
PM3 1.3670
6
PM6 1.3349
28
composite G2 1.3477
26
G3 1.3477
26
G3B3 1.3623
26
G4 1.3453
31
CBS-Q 1.3623
21

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 1.3482
26
1.3703
26
1.3703
26
1.3860
26
1.3399
31
1.3479
26
1.3386
24
1.3452
26
1.3453
26
1.3376
26
1.2910
10
1.2796
4
1.3251
28
1.3561
26
1.3378
26
1.3295
12
1.3498
22
1.3278
26
1.3168
10
1.2985
4
1.2825
4
ROHF 1.4022
3
1.3968
9
1.3968
9
1.4145
9
1.3763
9
1.3763
9
1.3393
9
1.3717
9
1.3717
9
1.3970
3
    1.3064
3
1.3834
9
1.3604
9
1.3693
6
1.3477
9
1.3296
9
1.3864
3
   
density functional LSDA 1.3657
26
1.3697
26
1.3697
26
1.3832
26
1.3517
26
1.3517
26
1.3456
26
1.3512
26
1.3512
26
1.3424
26
1.2925
4
1.2925
4
1.3228
10
1.3575
26
1.3469
26
1.3137
7
1.3516
26
1.3340
16
1.3034
7
1.3158
3
1.3077
3
SVWN 1.3157
4
1.3543
22
1.3259
4
1.3350
4
1.3301
21
1.3232
10
1.3354
22
1.3218
10
1.3218
10
1.3141
10
1.2925
4
1.2925
4
1.3352
22
1.3297
10
1.3203
10
1.2940
4
1.3349
10
1.3215
10
1.2942
4
1.3158
3
1.3077
3
BLYP 1.3856
26
1.3898
26
1.3898
26
1.4055
26
1.3685
39
1.3733
26
1.3678
26
1.3737
26
1.3737
26
1.3628
26
1.3122
4
1.3122
4
1.3429
10
1.3791
26
1.3697
26
1.3133
4
1.3546
13
1.3464
7
1.3137
4
1.3354
3
1.3271
3
B1B95 1.3578
22
1.3697
22
1.3697
22
1.3840
22
1.3490
22
1.3497
22
1.3390
22
1.3481
22
1.3481
22
1.3405
22
1.2944
4
1.2944
4
1.3261
10
1.3559
22
1.3421
22
1.3338
7
1.3391
19
1.3416
13
1.2959
4
1.3188
3
1.3084
3
B3LYP 1.3718
26
1.3798
26
1.3798
26
1.3950
26
1.3619
26
1.3620
26
1.3552
26
1.3616
26
1.3913
16
1.3522
26
1.3097
10
1.2990
4
1.3456
28
1.3682
26
1.3574
26
1.3601
10
1.3665
22
1.3525
22
1.3350
10
1.3129
4
1.3140
3
B3LYPultrafine 1.3182
4
1.3549
7
1.3323
4
1.3427
4
1.3619
26
1.3336
7
1.3402
7
1.3335
7
1.3037
4
1.2971
4
1.2990
4
1.2990
4
1.3317
10
1.3393
10
1.3272
12
1.3003
4
1.3450
10
1.3417
31
1.3006
4
1.3231
3
1.3140
3
B3PW91 1.3998
16
1.3800
26
1.3800
26
1.3949
26
1.3611
26
1.3614
26
1.3532
26
1.3604
26
1.3900
16
1.3518
26
1.2976
4
1.2976
4
1.3297
10
1.3678
26
1.3556
26
1.2990
4
1.3405
13
1.3314
7
1.2992
4
1.3223
3
1.3121
3
mPW1PW91 1.3965
16
1.3773
26
1.3958
17
1.3920
26
1.3587
26
1.3587
26
1.3501
26
1.3575
26
1.3576
26
1.3492
26
1.2948
4
1.2948
4
1.3272
10
1.3652
26
1.3593
22
1.2964
4
1.3487
19
1.3429
13
1.2966
4
1.3198
3
1.3094
3
M06-2X 1.3341
10
1.3513
10
1.3649
31
1.3654
10
1.3475
25
1.3285
10
1.3322
10
1.3271
10
1.3271
10
1.3203
10
1.2943
4
1.2943
4
1.3256
10
1.3362
10
1.3241
10
1.2957
4
1.3403
10
1.3252
10
1.2959
4
   
PBEPBE 1.4100
16
1.3877
26
1.4011
19
1.4294
16
1.3702
26
1.3702
26
1.3639
26
1.3772
22
1.3703
26
1.3606
26
1.3194
10
1.3091
4
1.3396
10
1.3767
26
1.3656
26
1.3332
7
1.3862
9
1.3506
15
1.3180
7
1.3332
3
1.3235
3
PBEPBEultrafine 1.3298
4
1.3639
7
1.3418
4
1.3531
4
1.3361
16
1.3433
7
1.3504
7
1.3438
7
1.3142
4
1.3071
4
1.3092
4
1.3092
4
1.3396
10
1.3469
10
1.3365
10
1.3105
4
1.3529
10
1.3382
10
1.3108
4
1.3332
3
1.3235
3
PBE1PBE 1.3374
10
1.3547
10
1.3547
10
1.3678
10
1.3360
25
1.3293
10
1.3335
10
1.3278
10
1.3278
10
1.3207
10
1.2950
4
1.2950
4
1.3276
10
1.3372
10
1.3254
10
1.2966
4
1.3420
10
1.3267
10
1.2968
4
1.3201
3
1.3096
3
HSEh1PBE 1.3378
10
1.3617
22
1.3550
10
1.3682
10
1.3395
22
1.3298
10
1.3407
22
1.3283
10
1.3283
10
1.3209
10
1.2954
4
1.2954
4
1.3282
10
1.3375
10
1.3340
22
1.2969
4
1.3423
10
1.3272
10
1.2971
4
1.3204
3
1.3101
3
TPSSh 1.3530
3
1.3756
6
1.3756
6
1.3914
6
1.3560
31
1.3480
6
1.3497
31
1.3469
6
1.3762
3
1.3673
28
    1.3467
6
1.3553
6
1.3501
31
  1.3652
6
1.3496
6
     
wB97X-D 1.3521
3
1.3859
3
1.3765
39
1.4072
3
1.3586
39
1.3700
3
1.3541
39
1.3734
3
1.3577
39
1.3599
3
    1.3521
39
1.3542
39
1.3523
39
  1.3873
3
1.3478
39
     
B97D3 1.3594
3
1.3863
39
1.3950
3
1.4160
3
1.3683
39
1.3777
3
1.3884
3
1.3813
3
1.3671
39
1.3673
3
    1.3822
3
1.3871
3
1.3777
3
  1.3972
3
1.3582
39
     
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 1.3866
16
1.3854
26
1.3854
26
1.4103
26
1.3533
39
1.3686
26
1.3611
26
1.3473
39
1.3614
26
1.3601
16
1.2989
4
1.2989
4
1.3462
28
1.3737
26
1.3503
23
1.3459
7
1.3764
22
1.3489
13
1.3442
7
1.3180
4
1.3023
4
MP2=FULL 1.3699
20
1.3908
22
1.3948
20
1.4214
20
1.3661
26
1.3734
22
1.3642
22
1.3611
26
1.3900
16
1.3508
17
1.2965
4
1.2965
4
1.3313
10
1.3799
22
1.3578
17
1.3427
7
1.3671
15
1.3423
16
1.3406
7
1.3171
4
1.3002
4
ROMP2 1.3935
9
1.4134
9
1.4134
9
1.4441
9
1.3988
9
1.3988
9
1.3645
9
1.3901
9
1.3901
9
1.3822
9
    1.3309
3
1.4035
9
1.3703
6
1.3947
3
1.3774
9
       
MP3 1.3042
4
1.3331
4
1.3331
4
1.3514
4
1.3631
26
1.3071
4
1.3579
27
1.2973
4
1.2973
4
1.2918
4
1.2909
4
1.2909
4
1.3248
10
1.3391
10
1.3218
10
1.2921
4
1.3217
4
1.2972
4
1.2577
1
1.3210
3
1.3060
3
MP3=FULL   1.3875
3
1.3875
3
1.4173
3
1.3508
31
1.3706
3
1.3437
31
1.3669
3
1.3657
3
1.3496
3
    1.3414
6
1.3561
6
1.3360
6
  1.3887
3
1.3614
3
     
MP4 1.3136
4
1.3982
20
1.3413
4
1.3624
4
1.3706
26
1.3154
4
1.3205
4
1.3073
4
1.3764
20
1.3003
4
1.3015
4
1.3015
4
1.3352
10
1.3481
10
1.3483
25
1.3026
4
1.3603
10
1.3354
10
1.3037
4
1.3295
3
1.3152
3
MP4=FULL 1.3136
4
1.3650
10
1.3412
4
1.3622
4
1.3397
10
1.3134
4
1.3184
4
1.3065
4
1.3336
10
1.2933
4
1.2990
4
1.2990
4
1.3074
4
1.3474
10
1.3277
10
1.2992
4
1.3588
10
1.3303
10
1.2997
4
1.3287
3
1.3132
3
B2PLYP 1.3383
7
1.3652
7
1.3652
7
1.3845
7
1.3478
18
1.3407
7
1.3468
7
1.3380
7
1.3378
7
1.3295
7
1.2609
1
1.2609
1
1.3385
7
1.3487
7
1.3716
31
1.2621
1
1.3565
7
1.3379
7
1.2627
1
   
B2PLYP=FULL 1.3383
7
1.3652
7
1.3652
7
1.3845
7
1.3401
7
1.3401
7
1.3462
7
1.3377
7
1.3376
7
1.3277
7
1.2600
1
1.2600
1
1.3381
7
1.3485
7
1.3345
7
1.2610
1
1.3560
7
1.3365
7
1.2614
1
   
B2PLYP=FULLultrafine 1.3458
3
1.3854
3
1.3854
3
1.4107
3
1.3381
8
1.3703
3
1.3806
3
1.3720
3
1.3718
3
1.3574
3
    1.3728
3
1.3791
3
1.3676
3
  1.3898
3
1.3711
3
     
Configuration interaction CID 1.3052
4
1.3891
20
1.3891
20
1.4124
20
1.3580
26
1.3036
4
1.3064
4
1.3539
24
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
1.3903
20
1.3903
20
1.4138
20
1.3586
26
1.3045
4
1.3074
4
1.3635
20
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
1.3864
26
1.3961
20
1.4232
20
1.3675
26
1.3897
17
1.3708
19
1.3603
26
1.3673
22
1.3549
17
1.2964
4
1.2964
4
1.3309
10
1.3600
15
1.3453
13
1.2972
4
1.3713
13
1.3462
13
1.2662
1
1.3260
3
1.3101
3
QCISD(T) 1.3134
4
1.3401
4
1.3401
4
1.3603
4
1.3691
26
1.3136
4
1.3180
4
1.3302
11
1.3055
4
1.2986
4
1.2991
4
1.2991
4
1.3333
10
1.3795
16
1.3480
13
1.3002
4
1.3545
13
1.3331
10
1.3011
4
1.3276
3
1.3127
3
QCISD(T)=FULL         1.3754
3
  1.3842
3
            1.3828
3
1.3642
3
  1.3960
3
1.3684
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
1.3928
20
1.3928
20
1.4186
20
1.3643
26
1.3766
20
1.3643
20
1.3606
24
1.3692
20
1.3524
17
1.2936
4
1.2936
4
1.3272
10
1.3681
18
1.3424
13
1.2946
4
1.3614
16
1.3431
13
1.2629
1
1.3144
4
1.2970
4
CCSD 1.3086
4
1.3371
4
1.3371
4
1.3571
4
1.3734
22
1.3111
4
1.3148
4
1.3022
4
1.3022
4
1.3222
7
1.2951
4
1.2951
4
1.3294
10
1.3629
13
1.3441
13
1.2961
4
1.3536
10
1.3284
10
1.2647
1
1.3247
3
1.3091
3
CCSD=FULL 1.3086
4
1.3370
4
1.3370
4
1.3569
4
1.3356
10
1.3091
4
1.3127
4
1.3013
4
1.3013
4
1.3158
7
1.2927
4
1.2927
4
1.3282
10
1.3431
10
1.3220
10
1.2928
4
1.3521
10
1.3234
10
1.2599
1
1.3238
3
1.3072
3
CCSD(T) 1.3122
4
1.3396
4
1.3395
4
1.3596
4
1.3605
22
1.3342
13
1.3467
7
1.3296
11
1.3336
7
1.3245
7
1.2986
4
1.2986
4
1.3326
10
1.3789
16
1.3474
13
1.3444
7
1.3688
16
1.3470
13
1.3005
4
1.3189
4
1.3017
4
CCSD(T)=FULL 1.3122
4
1.3394
4
1.3394
4
1.3593
4
1.3581
13
1.3111
4
1.3152
4
1.3040
4
1.3040
4
1.2912
4
1.2961
4
1.2961
4
1.3314
10
1.3660
13
1.3434
13
1.2963
4
1.3733
13
1.3336
10
1.2966
4
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 1.3743
23
1.3411
23
1.3726
23
1.3471
26
1.3902
26
1.3901
26
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 1.3988
26
1.3616
26
1.3980
26
1.3609
26
1.4021
26
1.4020
26
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 1.4105
3
1.3760
3
1.4102
3
1.3767
3
1.4140
3
1.4138
3
Moller Plesset perturbation MP2 1.4148
26
1.3688
26
1.4119
26
1.3679
26
1.4208
26
1.4205
26
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.