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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 1.4255
71
PM3 1.3422
126
PM6 1.3414
168
composite G2 1.3199
167
G3 1.3224
173
G3B3 1.3434
201
G4 1.3302
160
CBS-Q 1.3204
166

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
174
1.3505
185
1.3516
185
1.3627
185
1.3187
340
1.3213
185
1.3221
185
1.3160
188
1.3157
179
1.3107
179
1.3086
66
1.3160
210
1.3204
185
1.3134
185
1.3213
52
1.3240
162
1.3150
152
1.3191
41
1.3551
10
1.2874
5
1.2774
5
1.3132
14
ROHF 1.3449
16
1.3412
44
1.3395
43
1.3521
39
1.3106
44
1.3107
44
1.3105
44
1.3008
43
1.3064
40
1.2970
16
  1.3077
2
1.3095
44
1.3013
44
1.2874
19
1.3021
22
1.2900
22
1.2718
19
       
density functional LSDA 1.3815
177
1.3608
177
1.3609
177
1.3740
175
1.3344
175
1.3344
175
1.3386
175
1.3325
178
1.3328
175
1.3254
161
  1.3549
32
1.3350
175
1.3308
175
1.3014
14
1.3393
152
1.3377
49
1.3102
12
       
SVWN   1.3598
141
    1.3342
139
1.3567
32
1.3379
141
1.3523
35
1.3552
32
1.3481
32
    1.3578
32
1.3531
32
  1.3638
29
1.3675
23
         
BLYP 1.4083
176
1.3867
183
1.3886
176
1.4041
182
1.3619
187
1.3625
183
1.3690
183
1.3626
179
1.3618
177
1.3512
177
  1.3833
32
1.3637
183
1.3601
183
  1.3636
49
           
B1B95 1.3836
176
1.3650
185
1.3651
185
1.3779
185
1.3337
181
1.3368
185
1.3399
185
1.3341
188
1.3335
180
1.3273
173
  1.3489
36
1.3369
185
1.3316
185
1.3031
17
1.3423
148
1.3326
68
1.2974
17
       
B3LYP 1.3907
180
1.3714
182
1.3716
185
1.3856
185
1.3450
184
1.3450
185
1.3497
185
1.3432
185
1.3449
132
1.3353
174
1.3321
48
1.3447
210
1.3456
185
1.3417
181
1.3509
46
1.3517
144
1.3439
122
1.3457
41
1.3823
10
1.3129
5
1.3034
5
1.3421
14
B3LYPultrafine         1.3449
170
  1.3661
23
          1.3826
22
1.3622
60
  1.3919
19
1.3373
160
         
B3PW91 1.3906
128
1.3688
174
1.3700
174
1.3830
174
1.3416
174
1.3416
174
1.3457
167
1.3390
177
1.3414
121
1.3317
168
  1.3597
32
1.3419
174
1.3371
174
  1.3389
49
           
mPW1PW91 1.3853
137
1.3649
181
1.3680
141
1.3781
185
1.3372
193
1.3371
185
1.3402
185
1.3342
188
1.3341
179
1.3273
179
  1.3503
36
1.3372
185
1.3335
165
  1.3428
91
1.3482
37
         
M06-2X 1.3874
55
1.3712
55
1.3727
55
1.3803
55
1.3396
166
1.3458
55
1.3487
55
1.3427
58
1.3438
55
1.3375
55
  1.3496
36
1.3459
55
1.3426
55
  1.3563
35
1.3567
29
         
PBEPBE 1.3994
139
1.3798
184
1.3830
139
1.3965
136
1.3538
184
1.3538
184
1.3588
184
1.3524
187
1.3523
179
1.3442
175
1.3417
44
1.3687
36
1.3553
181
1.3513
180
1.3230
17
1.3720
49
1.3659
67
1.3157
17
      1.3471
14
PBEPBEultrafine         1.3591
130
              1.3921
22
1.4018
18
  1.4017
19
1.4135
15
         
PBE1PBE 1.4034
32
1.3817
32
1.3817
32
1.3873
36
1.3342
163
1.3534
36
1.3558
36
1.3487
39
1.3509
36
1.3449
36
  1.3503
36
1.3540
36
1.3488
36
  1.3588
33
1.3587
27
         
HSEh1PBE 1.3958
51
1.3729
51
1.3748
51
1.3868
51
1.3372
147
1.3500
51
1.3537
51
1.3481
51
1.3481
51
1.3415
51
  1.3568
32
1.3507
51
1.3461
51
  1.3641
31
1.3623
27
         
TPSSh   1.3436
4
1.3436
4
1.3558
4
1.3549
190
1.3220
4
1.3570
190
1.3176
4
        1.3216
4
1.3521
186
  1.3230
4
           
Moller Plesset perturbation MP2 1.3850
139
1.3777
185
1.3786
185
1.4023
185
1.3532
233
1.3491
184
1.3568
269
1.3389
188
1.3383
179
1.3329
145
  1.3415
210
1.3444
185
1.3424
208
1.3953
12
1.3605
126
1.3342
49
1.4096
9
1.3780
10
1.3108
5
1.2993
5
1.3428
14
MP2=FULL 1.3854
131
1.3793
165
1.3807
143
1.4040
143
1.3517
233
1.3482
178
1.3534
178
1.3379
188
1.3394
132
1.3318
128
  1.3549
36
1.3450
165
1.3408
191
1.3994
11
1.3520
76
1.3425
35
1.3755
6
1.3750
10
1.3100
5
1.2973
5
 
ROMP2 1.3568
19
1.3581
19
1.3581
19
1.3814
19
1.3270
19
1.3267
19
1.3294
19
1.3156
22
1.3134
19
1.3092
19
  1.3287
2
1.3214
19
1.3113
19
1.3172
11
1.3316
19
1.3192
11
1.2483
5
       
MP3         1.3417
174
  1.3515
190
                             
MP3=FULL         1.3512
186
  1.3533
183
                             
MP4 1.3752
6
1.3859
127
1.3625
2
1.3771
2
1.3558
148
    1.3290
3
1.3491
94
1.3269
6
  1.3798
22
1.3849
22
1.3364
70
  1.4022
19
1.4177
12
         
MP4=FULL   1.4113
22
    1.3865
22
      1.3785
22
      1.3841
22
1.3881
16
  1.4010
19
1.3710
13
         
B2PLYP 1.3958
3
1.3665
3
1.3665
3
1.3849
3
1.3388
109
1.3399
3
1.3442
3
1.3362
3
1.3363
3
1.3289
3
  1.3365
3
1.3392
3
1.3533
152
               
B2PLYP=FULL 1.3958
3
1.3664
3
1.3664
3
1.3849
3
1.3394
3
1.3395
3
1.3438
3
1.3359
3
1.3360
3
1.3279
3
  1.3363
3
1.3390
3
1.3331
3
               
B2PLYP=FULLultrafine         1.3516
46
                                 
Configuration interaction CID 1.3970
2
1.3687
131
1.3709
118
1.3889
118
1.3352
172
  1.4621
1
1.3280
127
1.3636
2
1.3119
6
    1.4750
1
1.4372
1
               
CISD 1.3982
2
1.3709
122
1.3722
118
1.3904
118
1.3371
158
  1.4858
1
1.3294
121
1.3664
2
1.3130
6
    1.4803
1
1.4408
1
               
Quadratic configuration interaction QCISD 1.3839
14
1.3795
166
1.3831
129
1.4047
133
1.3508
159
1.3517
133
1.3574
136
1.3401
156
1.3379
144
1.3402
80
  1.3543
36
1.3437
137
1.3379
87
  1.3712
36
1.3543
34
         
QCISD(T) 1.4550
1
1.4204
5
    1.3568
114
1.3324
1
1.3379
1
1.3262
4
1.3464
12
1.4650
1
  1.3643
30
1.3525
81
1.3465
64
  1.3713
38
1.3799
14
         
Coupled Cluster CCD 1.3834
14
1.3775
133
1.3789
129
1.3995
133
1.3462
173
1.3485
130
1.3512
139
1.3368
139
1.3387
97
1.3370
80
  1.3510
36
1.3396
139
1.3364
85
  1.3541
60
1.3431
35
    1.3071
5
1.2936
5
 
CCSD   1.4162
5
    1.3503
121
1.3282
1
1.3336
1
1.3208
4
1.3301
11
    1.3719
22
1.3540
61
1.3398
59
1.5697
4
1.4239
11
1.4098
11
         
CCSD=FULL         1.3870
19
            1.3711
22
1.3779
22
1.3650
22
1.5663
4
1.4093
15
1.5672
4
         
CCSD(T) 1.4543
1
1.4066
6
    1.3528
137
1.3411
9
1.3194
2
1.3250
4
1.3406
13
1.4636
1
1.2739
1
1.3635
30
1.3514
84
1.3414
66
1.4190
10
1.3650
44
1.3593
22
1.2692
2
  1.3158
3
1.3024
5
 
CCSD(T)=FULL         1.3571
70
            1.3627
30
1.3548
55
1.3397
31
1.3934
6
1.3818
28
1.4066
12
1.2931
4
  1.3150
3
1.3004
5
 

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 1.3715
188
1.3266
173
1.3702
188
1.3261
173
1.3680
188
1.3681
188
density functional B1B95 1.3903
65
1.3449
65
1.4037
1
1.3490
1
1.4016
1
1.4015
1
B3LYP 1.4025
188
1.3557
173
1.4014
188
1.3556
173
1.3944
188
1.3949
188
Moller Plesset perturbation MP2 1.4222
188
1.3565
173
1.4191
188
1.3557
173
1.4167
188
1.4167
188
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.