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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for O-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 1.3444
5
PM3 1.3888
5
PM6 1.4489
11
composite G2 1.3729
10
G3 1.5156
12
G3B3 1.4376
12
G3MP2 1.3463
2
G4 1.3927
12
CBS-Q 1.4924
12

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.4207
11
1.5244
11
1.5248
11
1.5910
11
1.4821
13
1.3701
11
1.5912
9
1.9589
12
1.3579
11
1.3548
11
1.3352
6
1.5113
13
1.3706
11
1.3580
11
1.3593
9
1.3638
11
1.3572
11
1.3703
5
1.3673
1
1.3565
1
1.3570
1
1.3665
1
1.3561
1
1.3567
1
ROHF   1.4130
1
1.4130
1
1.4012
1
1.3249
1
1.3249
1
1.3270
1
1.3100
1
1.3100
1
    1.3177
1
1.3218
1
1.3125
1
1.3106
1
1.3178
1
1.3127
1
1.3102
1
           
density functional LSDA 1.4340
11
1.4739
10
1.4739
10
1.5083
10
1.4395
10
1.4395
10
1.4618
10
1.4622
10
1.4623
10
1.4290
10
1.4388
1
1.5057
6
1.4519
10
1.4516
10
  1.4577
10
1.4965
6
  1.4271
1
1.4359
1
1.4419
1
1.4228
1
1.4344
1
1.4411
1
SVWN   1.4736
13
    1.4448
12
1.4666
6
1.4567
13
1.5030
6
1.5030
6
1.4578
6
1.4388
1
1.4097
9
1.4861
6
1.4889
6
  1.4975
6
1.4965
6
  1.4271
1
1.4359
1
1.4419
1
1.4228
1
1.4344
1
1.4411
1
BLYP 1.4363
11
1.5208
12
1.5221
12
1.5666
12
1.4460
13
1.5099
12
1.5255
11
1.5229
11
1.5230
11
1.4901
11
1.5007
1
1.5674
6
1.5245
12
1.5267
12
  1.4908
7
1.5283
4
  1.4799
1
1.4933
1
1.5028
1
1.4755
1
1.4914
1
1.5020
1
B1B95 1.4009
11
1.4728
11
1.4728
11
1.4848
11
1.4170
11
1.4187
11
1.4285
11
1.4232
11
1.4233
11
1.4055
11
  1.4260
6
1.4262
11
1.4144
11
1.4974
1
1.4205
11
1.4026
10
1.4888
1
1.4183
1
1.4156
1
1.4179
1
1.4162
1
1.4145
1
1.4173
1
B3LYP 1.4120
11
1.4887
12
1.4898
12
1.5285
12
1.4497
12
1.4498
12
1.4686
12
1.4762
12
1.4666
7
1.4374
12
1.4012
6
1.4478
13
1.4469
11
1.4400
11
1.4573
7
1.4666
11
1.4410
11
1.4302
5
1.4374
1
1.4392
1
1.4426
1
1.4353
1
1.4379
1
1.4420
1
B3LYPultrafine   1.4664
4
    1.4387
11
1.4132
4
1.4526
8
1.4156
4
    1.4386
1
1.4170
4
1.4173
4
1.4120
7
  1.4184
4
1.5235
13
  1.4373
1
1.4393
1
1.4427
1
1.4353
1
1.4381
1
1.4421
1
B3PW91 1.4058
7
1.4826
12
1.4837
12
1.5252
12
1.4392
12
1.4392
12
1.4569
12
1.4734
12
1.4753
7
1.4266
12
1.4240
1
1.4479
6
1.4528
12
1.4280
11
  1.4069
7
1.4019
8
  1.4266
1
1.4252
1
1.4279
1
1.4241
1
1.4239
1
1.4272
1
mPW1PW91 1.4001
7
1.4756
12
1.4769
7
1.4852
11
1.4283
12
1.4178
11
1.4427
12
1.4585
12
1.4220
11
1.4051
11
1.4132
1
1.4276
6
1.4256
11
1.4326
11
  1.4141
10
1.4212
6
  1.4179
1
1.4150
1
1.4173
1
1.4157
1
1.4138
1
1.4167
1
M06-2X 1.3826
6
1.4545
6
1.4092
13
1.4555
6
1.3932
13
1.3951
6
1.4020
6
1.3926
6
1.3926
6
1.3763
9
1.3967
1
1.3953
6
1.3973
6
1.3830
9
  1.3950
6
1.3832
9
  1.4032
1
1.4015
1
1.4026
1
1.4025
1
1.4009
1
1.4023
1
PBEPBE 1.4247
7
1.5022
11
1.5117
7
1.5704
7
1.4808
11
1.4809
11
1.5048
11
1.5025
11
1.5026
11
1.4715
11
1.4205
6
1.5461
6
1.4956
11
1.4923
11
1.5304
1
1.5438
6
1.5027
9
1.5201
1
1.4626
1
1.4694
1
1.4772
1
1.4580
1
1.4674
1
1.4763
1
PBEPBEultrafine   1.4785
4
    1.4512
8
1.4739
4
1.4995
5
1.5006
4
    1.4743
1
1.5094
4
1.4903
4
1.4955
4
  1.5076
4
1.5057
4
  1.4625
1
1.4696
1
1.4774
1
1.4583
1
1.4676
1
1.4765
1
PBE1PBE 1.3831
4
1.4573
4
1.4573
4
1.4642
4
1.4016
11
1.3938
4
1.4044
4
1.3934
4
1.3934
4
1.3806
4
1.4112
1
1.3960
4
1.3984
4
1.3897
4
  1.3950
4
1.3908
4
  1.4164
1
1.4132
1
1.4156
1
1.4142
1
1.4119
1
1.4149
1
HSEh1PBE 1.3926
6
1.4666
13
1.4682
6
1.4884
6
1.4144
13
1.4209
6
1.4288
13
1.4313
6
1.4313
6
1.4076
6
1.4143
1
1.4316
6
1.4335
6
1.4144
13
  1.4319
6
1.4246
6
  1.4189
1
1.4164
1
1.4188
1
1.4166
1
1.4151
1
1.4181
1
TPSSh 1.3990
2
1.4707
4
1.4741
4
1.4802
4
1.4131
13
1.4228
4
1.4316
13
1.4701
4
1.5445
2
1.4029
13
1.4461
1
1.4753
4
1.4574
4
1.4219
13
1.4454
1
1.4752
4
1.4715
4
1.4465
1
1.4460
1
1.4458
1
1.4494
1
1.4436
1
1.4445
1
1.4488
1
wB97X-D 1.3791
3
1.4492
3
1.4484
13
1.4551
3
1.3938
13
1.3866
3
1.3982
13
1.3846
3
1.3918
13
1.3730
3
1.4101
1
1.3932
13
1.3965
13
1.3891
13
1.3696
2
1.3862
3
1.3888
13
1.3693
2
1.4149
1
1.4125
1
1.4143
1
1.4130
1
1.4112
1
1.4136
1
B97D3 1.4073
2
1.4600
13
1.4936
2
1.6066
2
1.4354
13
1.5564
2
1.6191
2
1.6055
2
1.4419
13
1.5587
2
1.4730
1
1.6170
2
1.5877
2
1.6026
2
1.4688
1
1.6203
2
1.4417
13
1.4715
1
1.4649
1
1.4684
1
1.4755
1
1.4604
1
1.4667
1
1.4747
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.4160
7
1.4974
12
1.4978
12
1.5237
12
1.4144
13
1.4526
12
1.4926
12
1.4002
13
1.4831
11
1.4075
10
1.4342
1
1.5398
13
1.4637
12
1.4235
11
1.5020
5
1.5137
10
1.4126
10
1.4704
3
1.4484
1
1.4350
1
1.4421
1
1.4460
1
1.4344
1
1.4420
1
MP2=FULL 1.4160
7
1.5073
10
1.5129
7
1.5439
7
1.4498
12
1.4521
12
1.4918
12
1.4732
12
1.5230
7
1.4067
10
1.4323
1
1.5000
6
1.4767
10
1.4246
10
1.4991
5
1.5098
12
1.4017
9
1.4684
3
1.4483
1
1.4318
1
1.4375
1
1.4462
1
1.4325
1
1.4402
1
ROMP2 1.3516
1
1.4465
1
1.4465
1
1.4612
1
1.3644
1
1.3644
1
1.3743
1
1.3426
1
1.3426
1
1.3371
1
  1.3555
1
1.3556
1
1.3431
1
  1.3626
1
        1.4422
1
     
MP3         1.4255
11
  1.4041
13
      1.4027
1
1.3934
4
1.4008
4
1.3839
4
        1.4242
1
1.4068
1
1.4102
1
1.4223
1
1.4063
1
1.4100
1
MP3=FULL   1.4490
3
1.4515
3
1.4545
3
1.4026
13
1.3999
3
1.4058
13
1.3788
3
1.3788
3
1.3761
3
1.4010
1
1.3927
4
1.4008
4
1.3811
4
  1.3953
3
1.3769
3
  1.4241
1
1.4039
1
1.4060
1
1.4218
1
1.4047
1
1.4084
1
MP4   1.5092
7
    1.4725
11
    1.4701
2
1.4433
5
  1.4563
1
1.4299
4
1.4315
4
1.5264
11
  1.4392
4
1.4164
3
  1.4696
1
1.4536
1
1.4643
1
1.4678
1
1.4533
1
1.4644
1
MP4=FULL   1.4858
4
    1.4320
4
      1.4193
4
  1.4546
1
  1.4313
4
1.4131
4
  1.4388
4
1.4122
3
  1.4696
1
1.4505
1
1.4594
1
1.4674
1
1.4521
1
1.4631
1
B2PLYP 1.3911
4
1.4737
4
1.4760
4
1.4884
4
1.4169
13
1.4169
4
1.4293
4
1.4111
4
1.4110
4
1.4027
9
1.4426
1
1.4170
4
1.4164
4
1.4081
13
  1.4187
4
1.4111
9
  1.4449
1
1.4419
1
1.4477
1
1.4428
1
1.4408
1
1.4472
1
B2PLYP=FULL 1.3911
4
1.4636
4
1.4760
4
1.4884
4
1.4085
4
1.4168
4
1.4192
4
1.4110
4
1.4110
4
1.4007
4
1.4421
1
1.4168
4
1.4164
4
1.4084
4
  1.4187
4
1.4109
4
  1.4449
1
1.4410
1
1.4465
1
1.4427
1
1.4403
1
1.4467
1
B2PLYP=FULLultrafine 1.3842
3
1.4668
3
1.4699
3
1.4812
3
1.4164
6
1.4106
3
1.4252
3
1.4051
3
1.4051
3
1.3948
3
1.4421
1
1.4120
3
1.4105
3
1.4038
3
  1.4137
3
1.4065
3
  1.4451
1
1.4411
1
1.4465
1
1.4426
1
1.4404
1
1.4468
1
Configuration interaction CID   1.4674
7
1.4675
7
1.4785
7
1.4156
12
    1.3913
8
    1.3807
1
              1.4049
1
1.3855
1
1.3870
1
1.4035
1
1.3848
1
1.3867
1
CISD   1.4783
8
1.4760
7
1.4913
7
1.4076
12
1.4255
1
  1.3958
7
    1.3844
1
              1.4097
1
1.3889
1
1.3905
1
1.4083
1
1.3882
1
1.3902
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.5168
12
1.5128
7
1.5447
7
1.4307
10
1.4546
7
1.4712
11
1.4317
10
1.4291
11
1.4084
10
1.4194
1
1.4325
6
1.4630
11
1.4106
10
  1.4479
6
1.3996
8
  1.4433
1
1.4218
1
1.4261
1
1.4409
1
1.4211
1
1.4259
1
QCISD(T)         1.4505
11
    1.4242
4
    1.4455
1
1.4845
6
1.5124
7
1.4646
7
  1.5121
7
1.4815
6
  1.4683
1
1.4455
1
1.4528
1
1.4656
1
1.4449
1
1.4524
1
QCISD(T)=FULL         1.4393
4
  1.4507
4
      1.4437
1
  1.4391
4
1.4129
4
1.3987
2
1.4397
4
1.4125
3
1.3995
2
1.4683
1
1.4424
1
1.4482
1
1.4652
1
1.4434
1
1.4510
1
QCISD(TQ)         1.3950
1
  1.4129
1
          1.3922
1
1.3605
1
1.3557
1
1.3921
1
1.3636
1
1.3563
1
           
QCISD(TQ)=FULL         1.3938
1
  1.4115
1
          1.3920
1
1.3565
1
1.3536
1
1.3913
1
1.3578
1
1.3531
1
           
Coupled Cluster CCD   1.4887
7
1.4896
7
1.5061
7
1.4172
12
1.4343
7
1.4658
7
1.4284
7
1.4170
7
1.4091
7
1.4054
1
1.4105
6
1.4281
10
1.4105
7
  1.4326
7
1.4131
6
  1.4292
1
1.4094
1
1.4125
1
1.4276
1
1.4087
1
1.4123
1
CCSD         1.4349
12
    1.3866
2
  1.3956
9
1.4167
1
1.4090
4
1.4416
6
1.3972
9
1.3784
2
1.4178
4
1.3972
8
1.3789
2
1.4417
1
1.4197
1
1.4234
1
1.4392
1
1.4189
1
1.4231
1
CCSD=FULL         1.4194
9
        1.3923
8
1.4146
1
1.4081
4
1.4178
4
1.3944
9
1.3763
2
1.4175
4
1.3936
8
1.3759
2
1.4415
1
1.4165
1
1.4189
1
1.4389
1
1.4169
1
1.4210
1
CCSD(T)   1.5260
1
    1.4772
12
1.4379
6
1.4718
3
1.4226
4
1.4446
3
1.4327
2
1.3971
2
1.4785
6
1.5053
8
1.4606
10
1.4753
5
1.5028
8
1.4411
5
1.4383
3
1.4682
1
1.4447
1
1.4514
1
1.4648
1
1.4440
1
1.4510
1
CCSD(T)=FULL         1.4810
7
          1.4422
1
1.4771
6
1.5058
6
1.4480
6
1.4732
5
1.5007
6
1.4629
5
1.4353
3
1.4682
1
1.4414
1
1.4468
1
1.4650
1
1.4423
1
1.4495
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 1.9117
11
1.3728
11
1.9116
11
1.3722
11
1.8929
11
1.8946
11
density functional B1B95 1.4433
5
1.4214
6
       
B3LYP 1.4899
11
1.4456
11
1.4916
11
1.4458
11
1.4960
11
1.4964
11
wB97X-D 1.4454
3
1.3957
3
1.4470
3
1.3959
3
1.4486
3
1.4491
3
Moller Plesset perturbation MP2 1.5348
11
1.4695
11
1.5340
11
1.4700
11
1.5244
11
1.5397
11
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.