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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 F-O


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 1.2624
4
PM3 1.3373
4
PM6 1.4396
9
composite G2 1.3563
9
G3 1.5150
11
G3B3 1.4217
11
G3MP2 1.3463
2
G4 1.3879
10
CBS-Q 1.4880
11

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
hartree fock HF 1.4337
10
1.6099
10
1.6099
10
1.6265
9
1.5033
11
1.3557
10
1.6005
8
1.9996
11
1.3426
10
1.3400
10
1.3318
5
1.5393
11
1.3544
10
1.3428
10
1.3415
9
1.3485
10
1.3420
10
1.3384
5
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 1.4448
9
1.4845
9
1.4845
9
1.4933
8
1.4245
8
1.4245
8
1.4372
8
1.4382
8
1.4383
8
1.4121
8
  1.4733
4
1.4324
8
1.4274
8
  1.4322
8
1.4625
4
 
SVWN   1.4760
11
    1.4339
10
1.4503
4
1.4379
11
1.4755
4
1.4755
4
1.4383
4
  1.4097
9
1.4642
4
1.4593
4
  1.4664
4
1.4625
4
 
BLYP 1.4318
10
1.5129
11
1.5129
11
1.5400
11
1.4263
11
1.4802
11
1.4800
10
1.4790
10
1.4792
10
1.4538
10
  1.5362
4
1.4898
11
1.4871
11
  1.4362
5
1.4233
2
 
B1B95 1.3985
11
1.4675
11
1.4675
11
1.5025
11
1.4121
11
1.4144
11
1.4265
11
1.4397
11
1.4397
11
1.4014
11
  1.4298
4
1.4251
11
1.4114
11
1.3551
2
1.4221
11
1.3793
9
1.3507
2
B3LYP 1.4057
10
1.4790
11
1.4791
11
1.5157
11
1.4337
11
1.4338
11
1.4487
11
1.4600
11
1.4352
6
1.4214
11
1.3937
5
1.4489
11
1.4260
10
1.4197
10
1.4272
7
1.4471
10
1.4204
10
1.3879
5
B3LYPultrafine   1.4591
2
    1.4200
10
1.3923
2
1.4484
6
1.3896
2
      1.3927
2
1.3921
2
1.4023
5
  1.3895
2
1.5389
11
 
B3PW91 1.3954
6
1.4730
11
1.4730
11
1.5065
11
1.4227
11
1.4227
11
1.4344
11
1.4447
11
1.4230
6
1.4102
11
  1.4484
4
1.4326
11
1.4066
10
  1.4255
6
1.3910
6
 
mPW1PW91 1.3893
6
1.4659
11
1.4574
6
1.4667
10
1.4124
11
1.3993
10
1.4251
11
1.4432
11
1.4015
10
1.3865
10
  1.4308
4
1.4048
10
1.4144
10
  1.4123
8
1.4235
4
 
M06-2X 1.3831
4
1.4534
4
1.3998
11
1.4535
4
1.3921
11
1.3931
4
1.4003
4
1.3908
4
1.3908
4
1.3735
7
  1.3936
4
1.3959
4
1.3793
7
  1.3939
4
1.3794
7
 
PBEPBE 1.4174
6
1.4928
10
1.4948
6
1.5222
6
1.4462
10
1.4463
10
1.4594
10
1.4581
10
1.4583
10
1.4348
10
1.4098
5
1.5144
4
1.4552
10
1.4483
10
1.3873
2
1.5111
4
1.4723
7
1.3820
2
PBEPBEultrafine   1.4736
2
    1.4211
6
1.4062
2
1.4266
3
1.4071
2
      1.4094
2
1.4084
2
1.4017
2
  1.4051
2
1.4025
2
 
PBE1PBE 1.3799
2
1.4467
2
1.4467
2
1.4446
2
1.3988
9
1.3731
2
1.3767
2
1.3678
2
1.3678
2
1.3599
2
  1.3713
2
1.3729
2
1.3654
2
  1.3692
2
1.3660
2
 
HSEh1PBE 1.3952
4
1.4671
11
1.4675
4
1.4893
4
1.4138
11
1.4225
4
1.4271
11
1.4346
4
1.4346
4
1.4093
4
  1.4348
4
1.4361
4
1.4137
11
  1.4351
4
1.4270
4
 
TPSSh   1.4649
2
1.4649
2
1.4667
2
1.4069
11
1.3983
2
1.4103
11
1.3958
2
  1.3977
11
  1.3980
2
1.3995
2
1.4026
11
  1.3959
2
1.3919
2
 
wB97X-D 1.3563
1
1.4199
1
1.4447
11
1.4103
1
1.3906
11
1.3374
1
1.3423
1
1.3320
1
1.3883
11
1.3244
1
  1.3359
1
1.3361
1
1.3856
11
1.3291
1
1.3340
1
1.3851
11
1.3286
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
Moller Plesset perturbation MP2 1.3993
6
1.4764
11
1.4764
11
1.4971
11
1.4089
11
1.4327
11
1.4742
11
1.3951
11
1.5794
11
1.3813
9
  1.5584
11
1.4441
11
1.3992
10
1.4543
5
1.4946
9
1.3852
9
1.3904
3
MP2=FULL 1.3993
6
1.4827
9
1.4761
6
1.4984
6
1.4297
11
1.4322
11
1.4734
11
1.4561
11
1.5000
6
1.3803
9
  1.5317
4
1.4543
9
1.3997
9
1.4515
5
1.5226
10
1.3948
7
1.3887
3
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
   
MP3         1.4054
10
  1.3988
11
        1.3752
2
1.3810
2
1.3663
2
       
MP3=FULL   1.3782
1
1.3782
1
1.3629
1
1.3984
11
1.3484
1
1.4010
11
1.3303
1
1.3303
1
1.3286
1
  1.3745
2
1.3808
2
1.3635
2
  1.3451
1
1.3302
1
 
MP4   1.4692
6
    1.4515
10
    1.4701
2
1.3832
4
    1.3997
2
1.4028
2
1.5449
9
  1.4077
2
1.3460
1
 
MP4=FULL   1.4519
2
    1.4056
2
      1.3911
2
      1.4025
2
1.3862
2
  1.4073
2
1.3429
1
 
B2PLYP 1.3854
2
1.4617
2
1.4617
2
1.4688
2
1.4132
11
1.3964
2
1.4036
2
1.3887
2
1.3885
2
1.3972
7
  1.3942
2
1.3945
2
1.4037
11
  1.3953
2
1.4041
7
 
B2PLYP=FULL 1.3854
2
1.4416
2
1.4616
2
1.4688
2
1.3796
2
1.3962
2
1.3833
2
1.3884
2
1.3884
2
1.3793
2
  1.3939
2
1.3944
2
1.3852
2
  1.3952
2
1.3870
2
 
B2PLYP=FULLultrafine 1.3589
1
1.4295
1
1.4295
1
1.4274
1
1.4059
4
1.3572
1
1.3657
1
1.3490
1
1.3490
1
1.3403
1
  1.3567
1
1.3550
1
1.3481
1
  1.3568
1
1.3496
1
 
Configuration interaction CID   1.4393
6
1.4393
6
1.4414
6
1.4002
11
    1.3659
7
                   
CISD   1.4637
7
1.4586
6
1.4639
6
1.3923
11
1.4255
1
  1.3677
6
                   
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
Quadratic configuration interaction QCISD   1.5085
11
1.4958
6
1.5220
6
1.4135
9
1.4328
6
1.4576
10
1.4143
9
1.4131
10
1.3903
9
  1.4346
4
1.4488
10
1.4065
10
  1.4532
4
1.3936
6
 
QCISD(T)         1.4319
10
    1.4042
2
      1.5015
4
1.4878
6
1.4380
6
  1.4881
6
1.4515
5
 
QCISD(T)=FULL         1.4211
2
  1.4294
2
          1.4192
2
1.3916
2
1.3557
1
1.4196
2
1.3600
1
1.3555
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   1.4560
6
1.4560
6
1.4644
6
1.3976
11
1.4013
6
1.4361
6
1.3969
6
1.3836
6
1.3770
6
  1.4077
4
1.4042
9
1.3781
6
  1.3990
6
1.3741
5
 
CCSD         1.4184
11
    1.3866
2
  1.3910
7
  1.3910
2
1.4440
4
1.3924
7
1.3410
1
1.3993
2
1.3908
6
1.3412
1
CCSD=FULL         1.4138
7
        1.3860
6
  1.3900
2
1.3990
2
1.3896
7
1.3388
1
1.3987
2
1.3871
6
1.3382
1
CCSD(T)   1.5260
1
    1.4615
11
1.4274
4
1.4691
1
1.4005
2
1.4442
1
  1.3501
1
1.4923
4
1.4810
7
1.4412
9
1.4336
5
1.4789
7
1.3907
4
1.3677
3
CCSD(T)=FULL         1.4527
6
            1.4906
4
1.5285
4
1.4550
4
1.4313
5
1.5207
4
1.4793
3
1.3650
3
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

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 2.0222
9
1.3590
10
2.0220
9
1.3583
10
1.9981
9
2.0001
9
density functional B1B95 1.5192
6
1.4214
6
       
B3LYP 1.4726
10
1.4269
10
1.4737
10
1.4267
10
1.4776
10
1.4779
10
wB97X-D 1.4012
1
1.3485
1
1.4019
1
1.3477
1
1.4051
1
1.4052
1
Moller Plesset perturbation MP2 1.5080
10
1.4480
10
1.5072
10
1.4486
10
1.4950
10
1.5121
10
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.