National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
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III.G.1.a.

Comparison of levels of theory for N-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 1.3149
17
PM3 1.3222
17
PM6 1.3897
33
composite G2 1.3330
25
G3 1.3348
28
G3B3 1.4086
31
G3MP2 1.3120
3
G4 1.3844
33
CBS-Q 1.3258
28

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-pCVDZ cc-pCVTZ
hartree fock HF 1.4075
31
1.4248
31
1.4248
31
1.4083
31
1.3562
33
1.3586
31
1.3909
18
1.3531
31
1.3532
31
1.3496
31
1.3239
14
1.3612
33
1.3556
31
1.3577
31
1.4071
17
1.3662
31
1.3626
31
1.4215
14
1.3452
2
1.3386
2
ROHF 1.4410
6
1.5280
11
1.5280
11
1.5153
9
1.4274
14
1.4559
11
1.4682
12
1.4566
11
1.4901
9
1.4051
6
    1.4408
12
1.4517
12
1.5091
9
1.5179
9
1.5160
9
1.5153
9
   
density functional LSDA 1.4423
31
1.4561
31
1.4561
31
1.4527
31
1.3964
31
1.3965
31
1.4037
31
1.3980
31
1.3981
31
1.3854
31
  1.2965
4
1.3975
31
1.3958
31
1.3986
9
1.4013
31
1.4090
17
1.3964
8
   
SVWN   1.4324
30
    1.3741
27
1.2867
4
1.3753
30
1.2896
4
1.2905
4
1.2794
4
  1.4100
29
1.2899
4
1.2889
4
  1.2944
4
1.2922
4
     
BLYP 1.4786
31
1.4969
31
1.4969
31
1.5019
31
1.4346
33
1.4459
31
1.4585
31
1.4499
31
1.4501
31
1.4344
31
  1.3346
4
1.4478
31
1.4494
31
  1.4192
18
1.3835
5
     
B1B95 1.4388
31
1.4549
31
1.4549
31
1.4521
31
1.3913
31
1.3932
31
1.4025
31
1.3940
31
1.3941
31
1.3849
31
  1.2828
4
1.3960
31
1.3912
31
1.3830
10
1.3978
31
1.4112
23
1.3790
9
   
B3LYP 1.4504
31
1.4662
31
1.4661
31
1.4655
31
1.4107
31
1.4107
31
1.4194
31
1.4110
31
1.4105
20
1.3992
31
1.3938
14
1.4091
33
1.4115
31
1.4104
31
1.4617
13
1.4137
28
1.3840
28
1.4521
14
1.4158
2
1.4176
2
B3LYPultrafine   1.3422
4
    1.4107
31
1.2911
4
1.3513
7
1.2921
4
      1.3000
4
1.2944
4
1.3765
17
  1.2984
4
1.3921
33
     
B3PW91 1.4468
20
1.4592
31
1.4592
31
1.4572
31
1.4014
31
1.4015
31
1.4087
31
1.4004
31
1.4013
20
1.3908
31
  1.2907
4
1.4020
31
1.3999
31
  1.3680
18
1.3695
10
     
mPW1PW91 1.4414
20
1.4534
31
1.4494
20
1.4499
31
1.3925
31
1.3926
31
1.4010
31
1.3919
31
1.3921
31
1.3834
31
  1.2834
4
1.3942
31
1.3892
28
  1.4032
21
1.4413
7
     
M06-2X 1.3396
4
1.3246
4
1.4048
33
1.3114
4
1.3568
30
1.2700
4
1.2753
4
1.2684
4
1.2694
4
1.3542
10
  1.2746
4
1.2718
4
1.3616
10
  1.2736
4
1.3636
10
     
PBEPBE 1.4678
20
1.4848
31
1.4875
17
1.4868
17
1.4291
31
1.4291
31
1.4387
31
1.4292
31
1.4293
31
1.4179
31
1.4130
14
1.3191
4
1.4336
23
1.4299
31
1.4172
10
1.4636
8
1.4421
16
1.4163
10
   
PBEPBEultrafine   1.3578
4
    1.3900
18
1.3077
4
1.3189
4
1.3105
4
      1.3192
4
1.3123
4
1.3106
4
  1.3173
4
1.3146
4
     
PBE1PBE 1.3477
4
1.3306
4
1.3306
4
1.3226
4
1.3641
30
1.2754
4
1.2831
4
1.2750
4
1.2762
4
1.2688
4
  1.2827
4
1.2788
4
1.2757
4
  1.2814
4
1.2781
4
     
HSEh1PBE 1.3489
4
1.4320
29
1.3318
4
1.3240
4
1.3681
29
1.2773
4
1.3734
29
1.2768
4
1.2780
4
1.2699
4
  1.2844
4
1.2803
4
1.3653
29
  1.2830
4
1.2799
4
     
TPSSh 1.3639
4
1.3472
4
1.3472
4
1.3425
4
1.4187
33
1.2956
4
1.4217
33
1.2966
4
1.2978
4
1.4137
33
  1.3043
4
1.3001
4
1.4165
33
  1.3033
4
1.2994
4
     
wB97X-D 1.3502
4
1.3302
4
1.4451
33
1.3213
4
1.4049
33
1.2761
4
1.4077
33
1.2752
4
1.4036
33
1.2687
4
  1.4057
33
1.4072
33
1.4028
33
  1.2809
4
1.4027
33
     
B97D3 1.3768
4
1.4633
33
1.3583
4
1.3554
4
1.4252
33
1.3069
4
1.3178
4
1.3090
4
1.4244
33
1.3001
4
  1.3175
4
1.3117
4
1.3091
4
  1.3163
4
1.4239
33
     
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.4274
20
1.4609
31
1.4609
31
1.4562
28
1.4154
33
1.4050
31
1.4228
31
1.4214
33
1.4058
28
1.3917
31
  1.4005
33
1.4002
31
1.3849
28
1.4569
12
1.4154
28
1.4138
24
1.5880
7
1.4313
2
1.4229
2
MP2=FULL 1.4326
19
1.4545
28
1.4515
17
1.4593
17
1.4112
31
1.4038
31
1.4218
31
1.4047
28
1.4053
17
1.3965
23
  1.3056
4
1.3955
28
1.4025
23
1.4544
12
1.4221
19
1.4141
23
1.5115
9
1.4306
2
1.4208
2
ROMP2 1.5231
9
1.5375
9
1.5376
9
1.5146
6
1.5066
9
1.5066
9
1.5394
9
1.4993
9
1.4993
9
1.4879
9
    1.5051
9
1.6135
6
1.4407
6
1.5368
9
1.6157
3
     
MP3         1.3915
31
  1.4076
33
        1.2734
4
1.2739
4
1.2629
4
           
MP3=FULL   1.3363
4
1.3363
4
1.3319
4
1.4063
33
1.2742
4
1.4113
33
1.2633
4
1.2638
4
1.2576
4
  1.2728
4
1.2734
4
1.2596
4
  1.2780
4
1.2617
4
     
MP4   1.4699
17
    1.3992
22
    1.3213
1
1.4957
11
    1.3194
4
1.3104
4
1.4530
18
  1.3249
4
1.3108
4
     
MP4=FULL   1.3737
4
    1.3064
4
      1.3027
4
      1.3099
4
1.5108
1
  1.3240
4
1.3057
4
     
B2PLYP 1.3545
4
1.3461
4
1.3461
4
1.3470
4
1.3884
30
1.2922
4
1.3263
7
1.2910
4
1.2921
4
1.3684
10
  1.3014
4
1.2954
4
1.4138
33
  1.3025
4
1.3498
10
     
B2PLYP=FULL 1.3545
4
1.3639
7
1.3461
4
1.3470
4
1.3112
7
1.2919
4
1.3195
7
1.2908
4
1.2918
4
1.2817
4
  1.3012
4
1.2953
4
1.2904
4
  1.3022
4
1.2951
4
     
B2PLYP=FULLultrafine 1.3545
4
1.3461
4
1.3461
4
1.3470
4
1.3769
17
1.2919
4
1.3039
4
1.2908
4
1.2918
4
1.2817
4
  1.3013
4
1.2953
4
1.2904
4
  1.3022
4
1.2951
4
     
Configuration interaction CID   1.4430
17
1.4430
17
1.3976
14
1.3787
31
    1.3987
15
                       
CISD   1.4486
17
1.4486
17
1.4037
14
1.3821
29
    1.3817
17
                       
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-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.4783
31
1.4789
17
1.4432
14
1.4127
28
1.4174
17
1.4284
21
1.3925
28
1.3938
26
1.4050
23
  1.2843
4
1.4037
24
1.4077
24
  1.4386
10
1.3707
10
     
QCISD(T)         1.4308
21
    1.2936
5
      1.2981
4
1.4372
17
1.4391
17
  1.3850
14
1.3694
14
     
QCISD(T)=FULL         1.2948
4
  1.4958
1
          1.2954
4
1.4505
1
  1.3028
4
1.2853
4
     
Coupled Cluster CCD   1.4528
17
1.4528
17
1.4109
14
1.4011
31
1.4001
17
1.4081
20
1.4076
15
1.4147
14
1.3851
18
  1.2771
4
1.3900
21
1.3857
21
  1.4045
20
1.3975
21
  1.4729
1
1.4539
1
CCSD         1.4087
31
    1.3139
1
  1.3595
10
  1.2811
4
1.4290
7
1.4264
13
  1.2862
4
1.3672
10
     
CCSD=FULL         1.3738
10
        1.3555
10
  1.2805
4
1.2805
4
1.3611
10
  1.2854
4
1.3639
10
     
CCSD(T)         1.4369
26
1.3429
8
1.4908
1
1.2916
5
1.2849
4
1.2761
4
1.3170
1
1.2959
4
1.3880
12
1.3701
20
1.3054
1
1.3778
15
1.4123
17
1.3067
1
1.4234
2
1.4089
2
CCSD(T)=FULL         1.4683
14
            1.4799
1
1.4352
9
1.4239
9
1.3621
2
1.4474
8
1.2901
5
1.3031
1
1.4227
2
1.4070
2
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-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 1.4146
31
1.3719
31
1.4132
31
1.3713
31
1.4133
31
1.4132
31
density functional B1B95 1.4559
13
1.3885
14
       
B3LYP 1.4737
31
1.4230
31
1.4727
31
1.4226
31
1.4718
31
1.4716
31
wB97X-D 1.3302
4
1.2870
4
1.3285
4
1.2855
4
1.3299
4
1.3299
4
Moller Plesset perturbation MP2 1.4888
31
1.4187
31
1.4993
28
1.4195
31
1.4911
31
1.5045
28
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.