National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for C-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 1.4019
83
PM3 1.3275
76
PM6 1.3405
180
composite G2 1.3175
178
G3 1.3199
184
G3B3 1.3409
208
G3MP2 1.3075
12
G4 1.3293
172
CBS-Q 1.3178
177

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.3607
188
1.3456
196
1.3468
196
1.3581
196
1.3163
212
1.3156
196
1.3123
150
1.3103
199
1.3100
189
1.3046
190
1.3086
66
1.3130
220
1.3145
196
1.3075
196
1.2997
53
1.3176
166
1.3076
157
1.2919
42
1.3551
10
1.2927
4
1.2834
4
1.3132
14
ROHF 1.3450
16
1.3396
48
1.3385
47
1.3507
43
1.3089
48
1.3089
48
1.3089
48
1.2993
47
1.3044
44
1.2971
16
  1.2954
10
1.3078
48
1.2996
48
1.2861
23
1.3006
26
1.2886
26
1.2731
23
       
density functional LSDA 1.3749
188
1.3551
188
1.3551
188
1.3686
186
1.3280
186
1.3280
186
1.3324
186
1.3263
189
1.3265
186
1.3182
172
  1.3228
50
1.3285
186
1.3245
186
1.3205
11
1.3322
156
1.3164
56
1.3102
12
       
SVWN   1.3590
158
    1.3325
156
1.3248
50
1.3372
158
1.3228
53
1.3231
50
1.3152
50
  1.3314
178
1.3249
50
1.3210
50
  1.3280
40
1.3209
34
         
BLYP 1.4023
184
1.3816
192
1.3832
185
1.3993
191
1.3648
223
1.3568
192
1.3636
192
1.3568
188
1.3564
185
1.3451
186
  1.3542
50
1.3579
192
1.3546
192
  1.3750
54
1.3480
14
         
B1B95 1.3774
187
1.3599
196
1.3600
196
1.3731
196
1.3279
192
1.3309
196
1.3343
196
1.3284
199
1.3276
191
1.3209
184
  1.3218
54
1.3309
196
1.3258
196
1.3190
14
1.3353
152
1.3368
122
1.3121
14
       
B3LYP 1.3851
190
1.3662
193
1.3666
196
1.3809
196
1.3372
192
1.3393
196
1.3442
196
1.3375
196
1.3368
146
1.3295
202
1.3333
47
1.3412
220
1.3398
196
1.3359
192
1.3276
47
1.3447
148
1.3443
193
1.3198
42
1.3823
10
1.3194
4
1.3105
4
1.3421
14
B3LYPultrafine   1.3623
18
    1.3390
180
1.3336
18
1.3545
36
1.3309
18
      1.3308
18
1.3368
40
1.3427
78
  1.3405
30
1.3340
164
         
B3PW91 1.3822
140
1.3634
183
1.3646
183
1.3780
183
1.3355
183
1.3355
183
1.3395
176
1.3330
186
1.3324
133
1.3252
177
  1.3287
50
1.3357
183
1.3310
183
  1.3486
55
1.3685
32
         
mPW1PW91 1.3776
151
1.3597
192
1.3611
155
1.3735
195
1.3316
204
1.3313
196
1.3346
196
1.3286
199
1.3285
189
1.3215
189
  1.3233
54
1.3314
196
1.3271
176
  1.3323
103
1.3211
50
         
M06-2X 1.3706
73
1.3555
73
1.3471
223
1.3658
73
1.3348
176
1.3274
73
1.3301
73
1.3248
76
1.3250
73
1.3263
99
  1.3221
54
1.3269
73
1.3315
99
  1.3277
46
1.3340
66
         
PBEPBE 1.3915
153
1.3747
194
1.3761
150
1.3900
147
1.3478
195
1.3482
194
1.3535
194
1.3469
197
1.3467
189
1.3379
186
1.3431
43
1.3428
54
1.3492
192
1.3454
191
1.3230
17
1.3522
62
1.3500
77
1.3157
17
      1.3471
14
PBEPBEultrafine   1.3743
18
    1.3517
109
1.3447
18
1.3481
18
1.3425
18
      1.3429
18
1.3466
40
1.3450
36
  1.3510
30
1.3452
26
         
PBE1PBE 1.3749
50
1.3550
50
1.3550
50
1.3667
54
1.3332
180
1.3264
54
1.3290
54
1.3234
57
1.3236
54
1.3172
54
  1.3230
54
1.3262
54
1.3215
54
  1.3290
44
1.3209
38
         
HSEh1PBE 1.3774
69
1.3622
179
1.3575
69
1.3711
69
1.3322
157
1.3301
69
1.3388
179
1.3277
69
1.3278
69
1.3209
69
  1.3255
50
1.3302
69
1.3313
179
  1.3318
42
1.3239
38
         
TPSSh   1.3631
22
1.3631
22
1.3779
22
1.3564
198
1.3342
22
1.3585
198
1.3307
22
  1.3481
207
  1.3333
18
1.3341
22
1.3536
194
  1.3357
18
1.3288
14
         
wB97X-D 1.4717
6
1.4583
6
1.3709
223
1.4640
6
1.3503
220
1.4178
6
1.4219
6
1.4181
6
1.3486
220
1.4102
6
  1.4187
6
1.4197
6
1.3469
220
  1.4252
6
1.3489
220
         
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3777
153
1.3728
196
1.3738
196
1.3979
196
1.3576
224
1.3437
195
1.3491
196
1.3496
221
1.3326
190
1.3302
170
  1.3383
220
1.3387
196
1.3410
184
1.3012
12
1.3527
130
1.3444
111
1.2843
9
1.3780
10
1.3108
5
1.2993
5
1.3381
14
MP2=FULL 1.3777
145
1.3738
176
1.3744
154
1.3983
154
1.3508
196
1.3425
189
1.3480
189
1.3324
199
1.3314
146
1.3279
156
  1.3285
54
1.3386
176
1.3385
181
1.2969
11
1.3403
86
1.3300
72
1.2827
8
1.3750
10
1.3100
5
1.2973
5
1.3370
14
ROMP2 1.3551
21
1.3567
21
1.3567
21
1.3806
21
1.3248
21
1.3246
21
1.3275
21
1.3136
24
1.3113
21
1.3067
21
  1.3244
10
1.3193
21
1.3092
21
1.3498
8
1.3299
21
1.3192
11
1.2483
5
       
MP3         1.3363
184
  1.3530
198
        1.3167
18
1.3234
18
1.3132
18
               
MP3=FULL   1.4682
6
1.4496
6
1.4799
6
1.3525
194
1.4182
6
1.3546
191
1.4116
6
1.4109
6
1.4026
6
  1.3159
18
1.3228
18
1.3101
18
  1.4275
6
1.3745
2
         
MP4 1.3752
6
1.3788
135
1.3625
2
1.3771
2
1.3491
159
    1.3290
3
1.3383
105
1.3269
6
  1.3366
40
1.3400
40
1.3273
84
  1.3524
30
1.3332
19
         
MP4=FULL   1.3742
40
    1.3435
40
      1.3338
40
      1.3393
40
1.3272
31
  1.3511
30
1.3295
22
         
B2PLYP 1.3829
27
1.3654
27
1.3657
27
1.3843
27
1.3501
136
1.3367
27
1.3403
30
1.3321
27
1.3310
30
1.3390
53
  1.3328
25
1.3354
27
1.3538
170
  1.3422
17
1.3477
43
         
B2PLYP=FULL 1.3828
25
1.3594
30
1.3654
25
1.3841
25
1.3325
30
1.3363
25
1.3362
30
1.3319
25
1.3319
25
1.3240
25
  1.3326
25
1.3352
25
1.3292
25
  1.3413
15
1.3275
15
         
B2PLYP=FULLultrafine 1.4752
6
1.4706
6
1.4529
6
1.4794
6
1.3601
52
1.4246
6
1.4305
6
1.4238
6
1.4238
6
1.4145
6
  1.4260
6
1.4259
6
1.4205
6
  1.4346
6
1.4224
6
         
Configuration interaction CID 1.3970
2
1.3617
140
1.3631
127
1.3816
127
1.3292
181
  1.4621
1
1.3196
136
1.3636
2
1.3119
6
    1.4750
1
1.4372
1
               
CISD 1.3982
2
1.3634
131
1.3644
127
1.3832
127
1.3305
167
  1.4858
1
1.3205
130
1.3664
2
1.3130
6
    1.4803
1
1.4408
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3839
14
1.3740
177
1.3760
140
1.3984
144
1.3473
172
1.3441
144
1.3502
147
1.3334
167
1.3306
158
1.3315
119
  1.3276
54
1.3361
148
1.3330
121
  1.3443
49
1.3381
64
         
QCISD(T) 1.4550
1
1.4204
5
    1.3476
126
1.3324
1
1.3379
1
1.3839
10
1.3464
12
1.4650
1
  1.3320
45
1.3392
90
1.3301
73
  1.3455
43
1.2944
18
         
QCISD(T)=FULL         1.3368
18
  1.3409
18
          1.3330
18
1.3209
18
1.3414
6
1.3432
14
1.3135
10
1.2585
3
       
QCISD(TQ)         1.2776
3
  1.2813
3
          1.2720
3
1.2616
3
1.3261
1
1.2840
3
1.2685
2
         
QCISD(TQ)=FULL         1.2760
3
  1.2796
3
          1.2713
3
1.2580
3
1.1992
1
1.2827
3
1.2016
1
         
Coupled Cluster CCD 1.3834
14
1.3705
144
1.3718
140
1.3931
144
1.3489
190
1.3407
141
1.3441
150
1.3292
150
1.3276
111
1.3224
101
  1.3237
54
1.3324
149
1.3232
106
  1.3375
67
1.3226
51
    1.3133
4
1.3001
4
 
CCSD   1.4162
5
    1.3460
136
1.3282
1
1.3336
1
1.3208
4
1.3301
11
1.3395
42
  1.3265
37
1.3362
76
1.3303
98
1.2844
4
1.3391
22
1.3510
40
1.2590
2
       
CCSD=FULL         1.3476
63
        1.3386
39
  1.3262
40
1.3319
40
1.3316
66
1.2813
4
1.3422
26
1.3406
38
1.2554
2
       
CCSD(T) 1.4543
1
1.4199
5
    1.3452
146
1.3754
15
1.3369
1
1.3829
10
1.3456
12
1.4636
1
  1.3311
45
1.3424
89
1.3269
71
1.3058
10
1.3436
48
1.3039
25
1.2909
5
  1.3278
2
1.3088
4
 
CCSD(T)=FULL         1.3430
83
            1.3309
48
1.3414
71
1.3246
47
1.2963
8
1.3472
41
1.3214
19
1.2968
7
  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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

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 1.3669
199
1.3205
182
1.3656
199
1.3201
182
1.3634
199
1.3635
199
density functional B1B95 1.3903
65
1.3449
65
1.4037
1
1.3490
1
1.4016
1
1.4015
1
B3LYP 1.3979
199
1.3496
182
1.3968
199
1.3497
182
1.3899
199
1.3902
199
wB97X-D 1.4784
6
1.4287
6
1.4775
6
1.4291
6
1.4728
6
1.4736
6
Moller Plesset perturbation MP2 1.4176
199
1.3506
182
1.4149
199
1.3501
182
1.4124
199
1.4124
199
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.