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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-C


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 1.3943
110
PM3 1.3333
107
PM6 1.3400
212
composite G2 1.3180
202
G3 1.3201
208
G3B3 1.3417
233
G3MP2 1.3063
14
G4 1.3300
206
CBS-Q 1.3180
201

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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1.3613
213
1.3460
220
1.3477
220
1.3584
220
1.3167
246
1.3162
220
1.3144
175
1.3110
223
1.3106
214
1.3058
210
1.3070
75
1.3130
252
1.3317
251
1.3152
220
1.3084
220
1.3007
46
1.3186
190
1.3088
181
1.2919
35
1.3551
10
1.2874
5
1.2774
5
1.3613
1
1.3613
1
1.3620
1
1.3132
14
ROHF 1.3463
8
1.3378
40
1.3408
40
1.3524
37
1.3081
40
1.3081
40
1.3091
40
1.3025
40
1.3031
37
1.2934
8
1.2856
2
1.2947
12
1.2886
2
1.3070
40
1.2998
40
1.2902
18
1.3032
20
1.2913
20
1.2895
18
             
density functional LSDA 1.3678
95
1.3519
95
1.3533
95
1.3660
93
1.3264
125
1.3260
117
1.3311
117
1.3245
120
1.3248
117
1.3163
117
1.3146
5
1.3262
58
1.3221
1
1.3266
117
1.3228
117
1.3679
4
1.3314
107
1.3247
75
1.3055
7
      1.3721
1
1.3721
1
   
BLYP 1.4017
209
1.3814
216
1.3836
209
1.3993
215
1.3640
253
1.3570
216
1.3648
216
1.3574
212
1.3568
210
1.3460
206
1.3376
10
1.3575
87
1.3353
6
1.3584
216
1.3554
216
  1.3722
90
1.3586
50
        1.4127
1
1.4127
1
   
B1B95 1.3774
211
1.3558
158
1.3606
220
1.3733
220
1.3287
216
1.3313
220
1.3353
220
1.3290
223
1.3284
215
1.3219
204
1.3091
10
1.3257
91
1.3062
6
1.3314
220
1.3267
220
1.3409
7
1.3366
176
1.3369
146
1.3307
7
      1.3776
1
1.3776
1
   
B3LYP 1.3850
215
1.3655
220
1.3673
220
1.3813
220
1.3398
219
1.3399
220
1.3454
220
1.3383
220
1.3379
172
1.3304
222
1.3308
57
1.3414
252
1.3527
251
1.3405
220
1.3369
216
1.3285
40
1.3463
172
1.3452
217
1.3199
35
1.3823
10
1.3129
5
1.3034
5
1.4012
1
1.3919
1
  1.3421
14
B3LYPultrafine   1.3661
55
    1.3400
206
1.3394
55
1.3520
73
1.3380
55
  1.3021
2
1.3188
10
1.3387
55
1.3164
6
1.3399
77
1.3414
114
  1.3460
67
1.3354
198
        1.3919
1
1.3919
1
   
B3PW91 1.3821
166
1.3636
207
1.3653
207
1.3783
207
1.3360
207
1.3361
207
1.3407
200
1.3338
210
1.3336
159
1.3263
197
1.3134
10
1.3320
87
1.3113
6
1.3364
207
1.3320
207
  1.3473
90
1.3517
67
        1.3833
1
1.3833
1
   
mPW1PW91 1.3777
177
1.3600
216
1.3621
181
1.3738
220
1.3322
228
1.3320
220
1.3359
220
1.3294
223
1.3292
214
1.3223
210
1.3098
10
1.3272
91
1.3076
6
1.3321
220
1.3282
200
  1.3342
139
1.3257
87
        1.3789
1
1.3789
1
   
M06-2X 1.3706
110
1.3582
110
1.3685
255
1.3688
110
1.3347
208
1.3295
110
1.3329
110
1.3272
113
1.3275
110
1.3266
130
1.3094
10
1.3262
91
1.3072
6
1.3292
110
1.3316
134
  1.3328
83
1.3337
101
        1.3803
1
1.3803
1
   
PBEPBE 1.3911
179
1.3745
219
1.3768
176
1.3905
173
1.3482
219
1.3484
219
1.3546
219
1.3474
222
1.3473
214
1.3389
206
1.3403
53
1.3465
91
1.3596
252
1.3495
217
1.3464
215
1.3278
10
1.3551
99
1.3505
112
1.3191
10
      1.3981
1
1.3981
1
  1.3471
14
PBEPBEultrafine   1.3757
55
    1.3511
145
1.3484
55
1.3553
55
1.3477
55
  1.3110
2
1.3283
10
1.3489
55
1.3260
6
1.3491
77
1.3471
73
  1.3560
67
1.3487
63
        1.3981
1
1.3981
1
   
PBE1PBE 1.3743
87
1.3553
63
1.3596
87
1.3710
91
1.3333
214
1.3294
91
1.3333
91
1.3268
94
1.3272
91
1.3209
87
1.3094
10
1.3269
91
1.3072
6
1.3296
91
1.3251
91
  1.3344
81
1.3262
75
        1.3781
1
1.3781
1
   
HSEh1PBE 1.3764
106
1.3622
211
1.3606
106
1.3736
106
1.3327
191
1.3318
106
1.3391
211
1.3296
106
1.3298
106
1.3231
102
1.3104
10
1.3289
87
1.3082
6
1.3320
106
1.3313
211
  1.3365
79
1.3282
75
        1.3803
1
1.3803
1
   
TPSSh 1.3803
28
1.3695
59
1.3720
59
1.3851
59
1.3549
232
1.3413
59
1.3577
232
1.3391
59
1.3395
28
1.3469
226
1.3219
10
1.3410
55
1.3197
6
1.3419
59
1.3520
228
1.3290
4
1.3475
55
1.3397
51
1.3299
4
      1.3932
1
1.3932
1
   
wB97X-D 1.3897
40
1.3773
40
1.3704
252
1.3912
40
1.3484
249
1.3467
40
1.3525
249
1.3455
40
1.3468
249
1.3407
36
1.3100
10
1.3484
249
1.3075
6
1.3518
249
1.3449
249
1.3152
4
1.3536
40
1.3468
249
1.3158
4
      1.3807
1
1.3807
1
   
B97D3 1.3856
18
1.3815
234
1.3772
18
1.3909
18
1.3612
231
1.3449
18
1.3635
231
1.3430
18
1.3594
231
1.3381
14
1.3568
248
1.3443
18
1.3253
6
1.3454
18
1.3580
231
1.3333
4
1.3532
18
1.3430
224
1.3344
4
      1.3981
1
1.3981
1
   
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3787
179
1.3734
220
1.3749
220
1.3988
220
1.3565
256
1.3446
219
1.3505
220
1.3482
253
1.3338
214
1.3299
193
1.3146
10
1.3386
252
1.3493
252
1.3396
220
1.3411
208
1.3064
14
1.3526
157
1.3467
138
1.2979
12
1.3780
10
1.3108
5
1.2993
5
1.3878
1
1.3878
1
1.3824
1
1.3381
14
MP2=FULL 1.3788
171
1.3744
200
1.3757
180
1.3994
180
1.3509
220
1.3434
213
1.3494
213
1.3336
223
1.3329
172
1.3276
179
1.3120
10
1.3330
91
1.3108
6
1.3395
200
1.3386
205
1.3027
13
1.3449
119
1.3317
106
1.2946
12
1.3750
10
1.3100
5
1.2973
5
1.3842
1
1.3842
1
  1.3370
14
ROMP2 1.3593
14
1.3602
14
1.3602
14
1.3848
14
1.3288
14
1.3285
14
1.3323
14
1.3182
17
1.3158
14
1.3108
14
1.3349
1
1.3261
11
1.3374
1
1.3235
14
1.3138
14
1.2139
1
1.3347
14
1.3141
7
1.2141
1
             
MP3         1.3373
209
  1.3524
232
      1.3069
10
1.3273
55
1.3047
6
1.3326
55
1.3229
55
              1.3790
1
1.3790
1
   
MP3=FULL   1.3863
40
1.3859
40
1.4077
40
1.3510
228
1.3525
40
1.3535
225
1.3426
40
1.3422
40
1.3364
36
1.3045
10
1.3265
55
1.3031
6
1.3320
55
1.3199
55
  1.3592
39
1.3210
21
        1.3744
1
1.3747
1
   
MP4 1.3598
5
1.3796
157
1.3625
2
1.3771
2
1.3501
177
    1.3520
2
1.3408
127
1.2995
5
1.3318
5
1.3420
71
1.3425
1
1.3447
71
1.3306
112
  1.3594
60
1.3378
36
               
MP4=FULL   1.3781
71
    1.3482
71
      1.3390
71
  1.3292
5
  1.3409
1
1.3440
71
1.3330
60
  1.3583
61
1.3318
36
               
B2PLYP 1.3808
64
1.3683
64
1.3706
64
1.3883
64
1.3489
170
1.3406
64
1.3463
67
1.3366
64
1.3359
67
1.3371
84
1.3173
10
1.3378
62
1.3149
6
1.3395
64
1.3512
204
  1.3491
54
1.3446
78
        1.3905
1
1.3905
1
   
B2PLYP=FULL 1.3807
62
1.3645
70
1.3706
62
1.3883
62
1.3378
70
1.3403
62
1.3434
70
1.3364
62
1.3365
62
1.3287
58
1.3166
10
1.3376
62
1.3144
6
1.3395
62
1.3339
62
  1.3488
52
1.3357
52
        1.3892
1
1.3892
1
   
B2PLYP=FULLultrafine 1.3919
40
1.3851
40
1.3856
40
1.4041
40
1.3528
85
1.3548
40
1.3622
40
1.3516
40
1.3517
40
1.3455
36
1.3166
10
1.3532
40
1.3144
6
1.3544
40
1.3490
40
  1.3637
40
1.3510
40
        1.4022
1
1.3900
1
   
Configuration interaction CID 1.3426
1
1.3624
166
1.3642
153
1.3823
153
1.3299
205
    1.3207
160
1.2714
1
1.2850
5
1.2981
10
  1.2956
6
1.3067
6
1.2952
6
              1.3735
1
1.3737
1
   
CISD 1.3422
1
1.3640
157
1.3653
153
1.3837
153
1.3311
191
    1.3216
156
1.2722
1
1.2856
5
1.2991
10
  1.2966
6
1.3079
6
1.2961
6
              1.3750
1
1.3752
1
   
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3785
13
1.3744
201
1.3770
166
1.3989
170
1.3477
196
1.3449
170
1.3502
174
1.3345
191
1.3321
184
1.3303
141
1.3135
10
1.3321
91
1.3110
6
1.3374
172
1.3324
150
  1.3491
86
1.3365
93
        1.3846
1
     
QCISD(T)   1.4204
5
    1.3487
143
1.3324
1
1.3379
1
1.3551
39
1.3346
11
  1.3286
5
1.3368
73
1.3409
1
1.3418
112
1.3318
98
  1.3520
68
1.3218
36
               
QCISD(T)=FULL         1.3464
49
  1.3526
49
      1.3259
5
  1.3392
1
1.3425
49
1.3313
49
1.3346
8
1.3556
44
1.3233
24
1.2813
5
             
QCISD(TQ)         1.3000
5
  1.3056
5
      1.3159
2
  1.3395
1
1.2943
5
1.2837
5
1.3261
1
1.3082
5
1.2930
3
               
QCISD(TQ)=FULL         1.2983
5
  1.3039
5
      1.3341
1
  1.3382
1
1.2936
5
1.2773
4
1.1992
1
1.3069
5
1.2016
1
               
Coupled Cluster CCD 1.3782
13
1.3713
170
1.3731
166
1.3940
170
1.3489
214
1.3417
167
1.3458
176
1.3307
174
1.3298
139
1.3232
127
1.3094
10
1.3282
91
1.3070
6
1.3336
174
1.3244
136
  1.3420
99
1.3285
75
    1.3071
5
1.2936
5
1.3808
1
1.3806
1
   
CCSD   1.4162
5
    1.3473
163
1.3214
6
1.3255
6
1.3240
7
1.3229
16
1.3351
72
1.3116
10
1.3310
73
1.3092
6
1.3375
112
1.3304
132
1.2896
7
1.3468
57
1.3435
63
1.2693
4
             
CCSD=FULL         1.3464
97
        1.3331
69
1.3090
10
1.3303
76
1.3075
6
1.3355
76
1.3302
100
1.2864
7
1.3467
56
1.3338
60
1.2655
4
             
CCSD(T)   1.4199
5
    1.3468
170
1.3608
44
1.3555
13
1.3562
34
1.3369
23
1.3309
12
1.3275
5
1.3368
76
1.3400
1
1.3443
111
1.3289
89
1.3049
11
1.3500
73
1.3196
37
1.2987
7
  1.3278
2
1.3088
4
       
CCSD(T)=FULL         1.3445
110
          1.3250
5
1.3361
79
1.3384
1
1.3428
100
1.3289
72
1.2997
10
1.3528
71
1.3240
31
1.3007
9
  1.3270
2
1.3068
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ

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 1.3613
1
1.3613
1
1.3620
1
1.3132
14
1.3673
223
1.3211
203
1.3661
223
1.3208
203
1.3639
223
1.3639
223
density functional LSDA 1.3721
1
1.3721
1
               
BLYP 1.4127
1
1.4127
1
               
B1B95 1.3776
1
1.3776
1
    1.3903
65
1.3449
65
1.4037
1
1.3490
1
1.4016
1
1.4015
1
B3LYP 1.4012
1
1.3919
1
  1.3421
14
1.3985
223
1.3504
203
1.3976
223
1.3505
203
1.3906
223
1.3910
223
B3LYPultrafine 1.3919
1
1.3919
1
               
B3PW91 1.3833
1
1.3833
1
               
mPW1PW91 1.3789
1
1.3789
1
               
M06-2X 1.3803
1
1.3803
1
               
PBEPBE 1.3981
1
1.3981
1
  1.3471
14
           
PBEPBEultrafine 1.3981
1
1.3981
1
               
PBE1PBE 1.3781
1
1.3781
1
               
HSEh1PBE 1.3803
1
1.3803
1
               
TPSSh 1.3932
1
1.3932
1
               
wB97X-D 1.3807
1
1.3807
1
    1.4060
40
1.3578
37
1.4053
40
1.3580
37
1.4000
40
1.4002
40
B97D3 1.3981
1
1.3981
1
               
Moller Plesset perturbation MP2 1.3878
1
1.3878
1
1.3824
1
1.3381
14
1.4188
223
1.3515
203
1.4162
223
1.3511
203
1.4137
223
1.4138
223
MP2=FULL 1.3842
1
1.3842
1
  1.3370
14
           
MP3 1.3790
1
1.3790
1
               
MP3=FULL 1.3744
1
1.3747
1
               
B2PLYP 1.3905
1
1.3905
1
               
B2PLYP=FULL 1.3892
1
1.3892
1
               
B2PLYP=FULLultrafine 1.4022
1
1.3900
1
               
Configuration interaction CID 1.3735
1
1.3737
1
               
CISD 1.3750
1
1.3752
1
               
Quadratic configuration interaction QCISD 1.3846
1
                 
Coupled Cluster CCD 1.3808
1
1.3806
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.