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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 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 1.3094
15
PM3 1.3257
15
PM6 1.3992
29
composite G2 1.3498
23
G3 1.3498
26
G3B3 1.4236
29
G3MP2 1.3120
3
G4 1.4005
29
CBS-Q 1.3403
26

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 1.4253
29
1.4400
29
1.4400
29
1.4255
29
1.3727
29
1.3735
29
1.4213
16
1.3682
29
1.3682
29
1.3640
29
1.3239
14
1.3784
29
1.3708
29
1.3727
29
1.3977
19
1.3813
29
1.3771
29
1.4076
16
1.3452
2
1.3386
2
ROHF 1.4074
8
1.4911
13
1.4911
13
1.4693
11
1.4004
16
1.4183
13
1.4316
14
1.4167
13
1.4369
11
1.3540
8
    1.4063
14
1.4157
14
1.4526
11
1.4612
11
1.4585
11
1.4577
11
   
density functional LSDA 1.4551
27
1.4738
27
1.4738
27
1.4706
27
1.4127
27
1.4127
27
1.4196
27
1.4140
27
1.4140
27
1.4011
27
    1.4135
27
1.4117
27
1.3986
9
1.4171
27
1.4450
13
1.3964
8
   
SVWN   1.4471
26
    1.3894
23
  1.3874
26
        1.4100
29
               
BLYP 1.4872
29
1.5110
29
1.5110
29
1.5167
29
1.4503
29
1.4587
29
1.4703
29
1.4625
29
1.4625
29
1.4464
29
    1.4602
29
1.4617
29
  1.4440
14
1.5962
1
     
B1B95 1.4472
29
1.4688
29
1.4688
29
1.4667
29
1.4040
29
1.4059
29
1.4146
29
1.4066
29
1.4066
29
1.3972
29
    1.4085
29
1.4033
29
1.3747
12
1.4095
29
1.4284
21
1.3687
11
   
B3LYP 1.4587
29
1.4799
29
1.4799
29
1.4800
29
1.4202
28
1.4235
29
1.4314
29
1.4235
29
1.4304
18
1.4113
29
1.3938
14
1.4241
29
1.4239
29
1.4226
29
1.4465
15
1.4265
26
1.3943
26
1.4378
16
1.4158
2
1.4176
2
B3LYPultrafine         1.4235
29
  1.4193
3
            1.4023
13
    1.4054
29
     
B3PW91 1.4604
18
1.4727
29
1.4727
29
1.4714
29
1.4139
29
1.4139
29
1.4204
29
1.4126
29
1.4208
18
1.4027
29
    1.4141
29
1.4117
29
  1.3905
14
1.4250
6
     
mPW1PW91 1.4549
18
1.4669
29
1.4706
18
1.4641
29
1.4050
29
1.4050
29
1.4128
29
1.4041
29
1.4042
29
1.3952
29
    1.4064
29
1.4022
26
  1.4317
17
1.6579
3
     
M06-2X     1.4158
29
  1.3703
26
        1.4151
6
      1.4232
6
    1.4253
6
     
PBEPBE 1.4817
18
1.4985
29
1.5143
15
1.5140
15
1.4414
29
1.4414
29
1.4499
29
1.4410
29
1.4410
29
1.4294
29
1.4130
14
  1.4502
21
1.4414
29
1.4070
12
1.6099
4
1.4846
12
1.4041
12
   
PBEPBEultrafine         1.4136
14
                             
PBE1PBE         1.3778
26
                             
HSEh1PBE   1.4480
25
    1.3827
25
  1.3876
25
            1.3793
25
           
TPSSh         1.4358
29
  1.4379
29
    1.4310
29
      1.4331
29
           
wB97X-D     1.4610
29
  1.4228
29
      1.4212
29
        1.4204
29
    1.4199
29
     
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 1.4364
18
1.4726
29
1.4726
29
1.4669
26
1.4315
29
1.4162
29
1.4331
29
1.4392
29
1.4179
26
1.4027
29
  1.4135
29
1.4102
29
1.4068
26
1.4388
14
1.4259
26
1.4271
22
1.5294
9
1.4313
2
1.4229
2
MP2=FULL 1.4427
17
1.4671
26
1.4729
15
1.4782
15
1.4227
29
1.4150
29
1.4320
29
1.4169
26
1.4263
15
1.4123
21
    1.4063
26
1.4176
21
1.4363
14
1.4512
15
1.4394
19
1.4769
11
1.4306
2
1.4208
2
ROMP2 1.4878
11
1.5000
11
1.5001
11
1.4652
8
1.4613
11
1.4613
11
1.4885
11
1.4514
11
1.4514
11
1.4426
11
    1.4574
11
1.5199
8
1.3897
8
1.4850
11
1.4656
5
     
MP3         1.4042
29
  1.4250
29
                         
MP3=FULL         1.4243
29
  1.4294
29
                         
MP4   1.4914
15
    1.4152
20
    1.3213
1
1.4704
12
        1.4493
17
           
B2PLYP         1.4032
26
  1.3558
3
    1.4258
6
      1.4307
29
    1.3855
6
     
B2PLYP=FULL   1.3877
3
    1.3369
3
  1.3402
3
                         
B2PLYP=FULLultrafine         1.4030
13
                             
Configuration interaction CID   1.4695
15
1.4695
15
1.4267
12
1.3924
29
    1.4334
13
                       
CISD   1.4771
15
1.4771
15
1.4353
12
1.3974
27
    1.4100
15
                       
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   1.4984
29
1.5178
15
1.4785
12
1.4290
26
1.4467
15
1.4511
19
1.4075
26
1.4101
24
1.4255
21
    1.4218
22
1.4268
22
  1.5380
6
1.4344
6
     
QCISD(T)         1.4532
19
    1.3231
1
        1.4657
15
1.4286
18
  1.4096
12
1.3924
12
     
Coupled Cluster CCD   1.4767
15
1.4767
15
1.4358
12
1.4144
29
1.4260
15
1.4290
18
1.4392
13
1.4498
12
1.4088
16
    1.4090
19
1.4050
19
  1.4248
18
1.4169
19
  1.4729
1
1.4539
1
CCSD         1.4227
29
    1.3139
1
  1.4225
6
    1.6264
3
1.4964
9
    1.4306
6
     
CCSD=FULL         1.4350
6
        1.4173
6
      1.4248
6
    1.4278
6
     
CCSD(T)         1.4552
24
1.3931
4
  1.3205
1
    1.3170
1
  1.4210
10
1.3873
18
1.3319
3
1.3995
13
1.4366
15
1.3281
3
1.4234
2
1.4089
2
CCSD(T)=FULL         1.5101
12
              1.5483
5
1.5402
5
1.3521
4
1.5940
4
1.3181
1
1.3243
3
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 1.4320
29
1.3875
29
1.4308
29
1.3870
29
1.4308
29
1.4307
29
density functional B1B95 1.4559
13
1.3885
14
       
B3LYP 1.4887
29
1.4363
29
1.4877
29
1.4361
29
1.4862
29
1.4860
29
Moller Plesset perturbation MP2 1.4991
29
1.4297
29
1.5115
26
1.4304
29
1.5007
29
1.5162
26
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.