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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 1.2317
8
PM6 1.3310
22
composite G2 1.3411
25
G3 1.3412
25
G3B3 1.3563
25
G4 1.3460
25
CBS-Q 1.3546
20

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 1.3432
25
1.3649
25
1.3649
25
1.3801
25
1.3299
49
1.3412
25
1.3249
25
1.3372
25
1.3372
25
1.3305
25
1.2910
10
1.2796
4
1.3239
22
1.3486
25
1.3291
25
1.3145
17
1.3357
21
1.3149
25
1.3016
12
1.3024
7
1.2876
7
ROHF 1.3589
6
1.3903
9
1.3903
9
1.4058
9
1.3691
9
1.3691
9
1.3320
9
1.3642
9
1.3642
9
1.3400
6
      1.3753
9
1.3532
9
1.3405
9
1.3398
9
1.3224
9
1.3347
6
   
density functional LSDA 1.3677
23
1.3687
23
1.3687
23
1.3814
23
1.3502
23
1.3502
23
1.3421
23
1.3492
23
1.3492
23
1.3409
23
1.2925
4
1.2925
4
1.2986
4
1.3557
23
1.3447
23
1.3117
10
1.3479
23
1.3264
13
1.3045
10
1.3158
3
1.3077
3
SVWN 1.3157
4
1.3517
16
1.3259
4
1.3350
4
1.3268
15
1.3004
4
1.3322
16
1.2975
4
1.2975
4
1.2912
4
1.2925
4
1.2925
4
1.2986
4
1.3065
4
1.2960
4
1.2940
4
1.3108
4
1.2968
4
1.2942
4
1.3158
3
1.3077
3
BLYP 1.3852
25
1.3864
25
1.3864
25
1.4022
25
1.3694
25
1.3691
25
1.3593
25
1.3679
25
1.3679
25
1.3582
25
1.3122
4
1.3122
4
1.3182
4
1.3741
25
1.3631
25
1.3133
4
1.3406
10
1.3163
4
1.3137
4
1.3354
3
1.3271
3
B1B95 1.3549
21
1.3643
21
1.3643
21
1.3780
21
1.3420
21
1.3427
21
1.3271
21
1.3393
21
1.3394
21
1.3329
21
1.2944
4
1.2944
4
1.2996
4
1.3481
21
1.3325
21
1.3190
12
1.3326
21
1.3189
12
1.2903
9
1.3188
3
1.3084
3
B3LYP 1.3696
25
1.3752
25
1.3752
25
1.3900
25
1.3563
25
1.3563
25
1.3454
25
1.3543
25
1.3811
15
1.3460
25
1.3097
10
1.2990
4
1.3445
22
1.3618
25
1.3494
25
1.3408
15
1.3545
21
1.3394
21
1.3200
15
1.3173
7
1.3140
6
B3LYPultrafine 1.3182
4
1.3323
4
1.3323
4
1.3427
4
1.3563
25
1.3067
4
1.3154
6
1.3037
4
1.3037
4
1.2971
4
1.2990
4
1.2990
4
1.3049
4
1.3127
4
1.3070
6
1.3003
4
1.3172
4
1.3399
25
1.3006
4
1.3231
3
1.3140
3
B3PW91 1.3978
15
1.3754
25
1.3754
25
1.3899
25
1.3554
25
1.3557
25
1.3434
25
1.3531
25
1.3798
15
1.3455
25
1.2976
4
1.2976
4
1.3032
4
1.3614
25
1.3477
25
1.2990
4
1.3267
10
1.3016
4
1.2992
4
1.3223
3
1.3121
3
mPW1PW91 1.3940
15
1.3726
25
1.3896
16
1.3868
25
1.3528
25
1.3528
25
1.3402
25
1.3500
25
1.3501
25
1.3427
25
1.2948
4
1.2948
4
1.3005
4
1.3586
25
1.3499
21
1.2964
4
1.3435
13
1.3413
7
1.2966
4
1.3198
3
1.3094
3
M06-2X 1.3095
4
1.3271
4
1.3271
4
1.3386
4
1.3481
19
1.3030
4
1.3057
4
1.2999
4
1.2999
4
1.2945
4
1.2943
4
1.2943
4
1.2990
4
1.3096
4
1.2971
4
1.2957
4
1.3133
4
1.2978
4
1.2959
4
   
PBEPBE 1.4106
15
1.3843
25
1.3970
18
1.4253
15
1.3658
25
1.3658
25
1.3553
25
1.3704
21
1.3642
25
1.3557
25
1.3194
10
1.3091
4
1.3150
4
1.3717
25
1.3589
25
1.3249
12
1.4197
3
1.3477
9
1.3113
12
1.3332
3
1.3235
3
PBEPBEultrafine 1.3298
4
1.3418
4
1.3418
4
1.3531
4
1.3257
15
1.3165
4
1.3207
4
1.3142
4
1.3142
4
1.3071
4
1.3092
4
1.3092
4
1.3150
4
1.3233
4
1.3119
4
1.3105
4
1.3281
4
1.3132
4
1.3108
4
1.3332
3
1.3235
3
PBE1PBE 1.3135
4
1.3306
4
1.3306
4
1.3406
4
1.3327
19
1.3036
4
1.3065
4
1.3004
4
1.3004
4
1.2945
4
1.2950
4
1.2950
4
1.3008
4
1.3105
4
1.2981
4
1.2966
4
1.3145
4
1.2990
4
1.2968
4
1.3201
3
1.3096
3
HSEh1PBE 1.3140
4
1.3309
4
1.3309
4
1.3409
4
1.3367
16
1.3038
4
1.3069
4
1.3008
4
1.3008
4
1.2947
4
1.2954
4
1.2954
4
1.3013
4
1.3107
4
1.2986
4
1.2969
4
1.3147
4
1.2995
4
1.2971
4
1.3204
3
1.3101
3
TPSSh         1.3542
28
  1.3462
28
              1.3478
28
           
Moller Plesset perturbation MP2 1.3847
15
1.3812
25
1.3812
25
1.4064
25
1.3592
26
1.3629
25
1.3451
35
1.3545
25
1.3544
25
1.3604
12
1.2989
4
1.2989
4
1.3451
22
1.3676
25
1.3417
20
1.3333
9
1.3653
21
1.3296
9
1.3242
9
1.3221
7
1.3074
7
MP2=FULL 1.3674
19
1.3861
21
1.3898
19
1.4168
19
1.3572
26
1.3669
21
1.3526
21
1.3539
25
1.3802
15
1.3503
13
1.2965
4
1.2965
4
1.3047
4
1.3730
21
1.3476
14
1.3299
9
1.3636
9
1.3430
7
1.3203
9
1.3212
7
1.3053
7
ROMP2 1.3906
9
1.4112
9
1.4112
9
1.4414
9
1.3950
9
1.3950
9
1.3607
9
1.3861
9
1.3861
9
1.3780
9
      1.3992
9
1.3644
6
1.3551
6
1.3733
9
1.3199
3
     
MP3 1.3042
4
1.3331
4
1.3331
4
1.3514
4
1.3566
25
1.3071
4
1.3672
28
1.2973
4
1.2973
4
1.2918
4
1.2909
4
1.2909
4
1.2982
4
1.3124
4
1.2952
4
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
                           
MP4 1.3136
4
1.3940
19
1.3413
4
1.3624
4
1.3702
22
1.3154
4
1.3205
4
1.3073
4
1.3681
19
1.3003
4
1.3015
4
1.3015
4
1.3088
4
1.3219
4
1.3479
19
1.3026
4
1.3337
4
1.3084
4
1.3037
4
1.3295
3
1.3152
3
MP4=FULL 1.3136
4
1.3412
4
1.3412
4
1.3622
4
1.3134
4
1.3134
4
1.3184
4
1.3065
4
1.3065
4
1.2933
4
1.2990
4
1.2990
4
1.3074
4
1.3212
4
1.3010
4
1.2992
4
1.3321
4
1.3026
4
1.2997
4
1.3287
3
1.3132
3
B2PLYP 1.2633
1
1.3108
1
1.3108
1
1.3294
1
1.3408
16
1.2755
1
1.2804
1
1.2672
1
1.2672
1
1.2627
1
1.2609
1
1.2609
1
1.2697
1
1.2850
1
1.3720
28
1.2621
1
1.2930
1
1.2668
1
1.2627
1
   
B2PLYP=FULL 1.2633
1
1.3108
1
1.3108
1
1.3293
1
1.2748
1
1.2748
1
1.2797
1
1.2669
1
1.2669
1
1.2613
1
1.2600
1
1.2600
1
1.2693
1
1.2848
1
1.2637
1
1.2610
1
1.2923
1
1.2648
1
1.2614
1
   
B2PLYP=FULLultrafine         1.3187
5
                               
Configuration interaction CID 1.3052
4
1.3832
19
1.3832
19
1.4066
19
1.3518
25
1.3036
4
1.3064
4
1.3458
23
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
1.3846
19
1.3846
19
1.4082
19
1.3527
25
1.3045
4
1.3074
4
1.3544
19
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
Quadratic configuration interaction QCISD 1.3107
4
1.3819
25
1.3907
19
1.4174
19
1.3615
25
1.3818
16
1.3570
18
1.3529
25
1.3590
21
1.3545
13
1.2964
4
1.2964
4
1.3042
4
1.3475
14
1.3346
9
1.2972
4
1.3695
7
1.3447
7
1.2662
1
1.3260
3
1.3101
3
QCISD(T) 1.3134
4
1.3401
4
1.3401
4
1.3603
4
1.3633
25
1.3136
4
1.3180
4
1.3140
8
1.3055
4
1.2986
4
1.2991
4
1.2991
4
1.3065
4
1.3696
15
1.3374
9
1.3002
4
1.3327
12
1.2933
6
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
1.3871
19
1.3871
19
1.4129
19
1.3582
25
1.3691
19
1.3510
19
1.3524
23
1.3599
19
1.3520
13
1.2936
4
1.2936
4
1.3011
4
1.3581
17
1.3318
9
1.2946
4
1.3442
15
1.3238
9
1.2629
1
1.3181
7
1.3016
7
CCSD 1.3086
4
1.3371
4
1.3371
4
1.3571
4
1.3705
19
1.3111
4
1.3148
4
1.3022
4
1.3022
4
1.2956
4
1.2951
4
1.2951
4
1.3028
4
1.3641
7
1.3446
7
1.2961
4
1.3267
4
1.3014
4
1.2647
1
1.3247
3
1.3091
3
CCSD=FULL 1.3086
4
1.3370
4
1.3370
4
1.3569
4
1.3091
4
1.3091
4
1.3127
4
1.3013
4
1.3013
4
1.2888
4
1.2927
4
1.2927
4
1.3015
4
1.3164
4
1.2951
4
1.2928
4
1.3251
4
1.2958
4
1.2599
1
1.3238
3
1.3072
3
CCSD(T) 1.3122
4
1.3396
4
1.3395
4
1.3596
4
1.3616
16
1.3216
10
1.3174
4
1.3133
8
1.3049
4
1.2981
4
1.2986
4
1.2986
4
1.3059
4
1.3687
15
1.3368
9
1.3322
9
1.3521
15
1.3269
9
1.2864
6
1.3224
7
1.3062
7
CCSD(T)=FULL 1.3122
4
1.3394
4
1.3394
4
1.3593
4
1.3529
9
1.3111
4
1.3152
4
1.3040
4
1.3040
4
1.2912
4
1.2961
4
1.2961
4
1.3045
4
1.3681
7
1.3434
7
1.2927
6
1.3729
7
1.3379
7
1.2822
6
1.3216
7
1.3042
7

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 1.3658
22
1.3319
22
1.3636
22
1.3390
25
1.3839
25
1.3907
22
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 1.3929
25
1.3547
25
1.3917
25
1.3538
25
1.3968
25
1.3967
25
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 1.4103
25
1.3621
25
1.4068
25
1.3609
25
1.4172
25
1.4169
25
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.