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Comparison of levels of theory for F-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 1.5233
7
PM3 1.4445
3
PM6 1.6612
7
composite G2 1.5533
8
G3 1.5533
8
G3B3 1.5838
6
G3MP2 1.4846
3
G4 1.6163
8
CBS-Q 1.5545
8

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.4869
7
1.5777
7
1.5777
7
1.6092
7
1.5704
8
1.5966
7
1.6500
7
1.6079
7
1.6079
7
1.5984
7
1.2671
2
1.3246
1
1.6411
7
1.5807
7
1.6254
7
1.6367
5
1.6490
7
1.6509
7
1.6563
5
1.3477
1
1.3284
1
1.3273
1
1.3315
1
1.4890
3
1.6493
7
ROHF   1.5721
2
1.5721
2
1.5850
2
1.5472
2
1.5472
2
1.5525
2
1.5389
2
1.5389
2
  1.2072
1
  1.5444
2
1.5424
2
1.5414
2
1.5405
2
1.5462
2
1.5405
2
1.5391
2
        1.5448
2
1.5403
2
density functional LSDA 1.5353
5
1.6191
5
1.6191
5
1.6520
5
1.6091
5
1.6026
5
1.6093
5
1.6188
5
1.6127
5
1.5931
5
1.3813
1
1.3813
1
1.6964
4
1.6089
5
1.6028
5
1.3827
1
1.6055
5
1.6839
4
1.3823
1
1.3944
1
1.3821
1
1.3824
1
  1.9613
1
1.9458
1
BLYP 1.5730
5
1.6751
5
1.6751
5
1.7195
5
1.6825
7
1.6807
5
1.6902
5
1.6930
5
1.6931
5
1.6656
5
1.3816
2
1.4317
1
1.6928
5
1.6876
5
1.6865
5
1.4328
1
1.6237
3
1.6189
3
1.4324
1
1.4436
1
1.4311
1
1.4321
1
  1.6233
3
1.6186
3
B1B95 1.5341
5
1.6203
5
1.6203
5
1.6546
5
1.6139
5
1.6146
5
1.6226
5
1.6210
5
1.6210
5
1.6047
5
1.3230
2
1.3752
1
1.6180
5
1.6203
5
1.6131
5
1.5508
3
1.6187
5
1.6110
5
1.5480
3
1.3933
1
1.3769
1
1.3767
1
  1.5534
3
1.5471
3
B3LYP 1.5418
5
1.6350
5
1.6350
5
1.6697
5
1.5988
6
1.6308
5
1.6390
5
1.6386
5
1.6387
5
1.6201
5
1.3427
2
1.3947
1
1.6380
5
1.6363
5
1.5982
6
1.5694
3
1.6354
5
1.6300
5
1.5662
3
1.4105
1
1.3961
1
1.3963
1
1.3976
1
1.5711
3
1.5657
3
B3LYPultrafine 1.3739
1
1.5940
3
1.4510
1
1.4672
1
1.6307
5
1.5699
3
1.5769
3
1.5707
3
1.4073
1
1.3401
2
1.3424
2
1.3943
1
1.5732
3
1.6362
5
1.6329
5
1.3965
1
1.6354
5
1.6158
5
1.3958
1
        1.5698
3
1.5668
3
B3PW91 1.5394
5
1.6286
5
1.6286
5
1.6626
5
1.6222
5
1.6222
5
1.6288
5
1.6287
5
1.6288
5
1.6120
5
1.3311
2
1.3827
1
1.6265
5
1.6277
5
1.6214
5
1.3846
1
1.5615
3
1.5552
3
1.3839
1
1.4006
1
1.3841
1
1.3841
1
  1.5609
3
1.5550
3
mPW1PW91 1.5314
5
1.6184
5
1.6184
5
1.6511
5
1.6106
5
1.6106
5
1.6178
5
1.6166
5
1.6166
5
1.6011
5
1.3232
2
1.3751
1
1.6150
5
1.6161
5
1.6094
5
1.3772
1
1.6147
5
1.6073
5
1.3765
1
1.3936
1
1.3767
1
1.3767
1
  1.5497
3
1.5437
3
M06-2X 1.5102
5
1.5966
5
1.5954
8
1.6226
5
1.5840
5
1.5841
5
1.5890
5
1.5889
5
1.5889
5
1.5751
5
1.5800
8
1.3619
1
1.5848
5
1.5890
5
1.5809
5
1.3638
1
1.5865
5
1.5793
5
1.3633
1
1.3774
1
1.3652
1
1.3640
1
  1.5215
3
1.5169
3
PBEPBE 1.5651
5
1.6601
5
1.6601
5
1.7028
5
1.6615
5
1.6615
5
1.6705
5
1.6716
5
1.6716
5
1.6485
5
1.3896
3
1.4123
1
1.6707
5
1.6689
5
1.6637
5
1.6026
3
1.6670
5
1.6605
5
1.5971
3
1.4278
1
1.4120
1
1.4130
1
1.4151
1
1.6028
3
1.5967
3
PBEPBEultrafine 1.3875
1
1.6208
3
1.4656
1
1.4842
1
1.6610
5
1.6016
3
1.6077
3
1.6062
3
1.4265
1
1.3584
2
1.3625
2
1.4116
1
1.6069
3
1.6685
5
1.6640
5
1.4133
1
1.6668
5
1.6608
5
1.4128
1
        1.6009
3
1.5982
3
PBE1PBE 1.5297
5
1.6169
5
1.6169
5
1.6499
5
1.6091
5
1.6091
5
1.6166
5
1.6151
5
1.6151
5
1.5996
5
1.3219
2
1.3736
1
1.6135
5
1.6148
5
1.6076
5
1.3759
1
1.6134
5
1.6057
5
1.3752
1
1.3926
1
1.3753
1
1.3754
1
  1.5483
3
1.5420
3
HSEh1PBE 1.5308
5
1.6196
5
1.6196
5
1.6521
5
1.6115
5
1.6115
5
1.6188
5
1.6178
5
1.6178
5
1.6018
5
1.3241
2
1.3762
1
1.6164
5
1.6172
5
1.6109
5
1.3784
1
1.6155
5
1.6088
5
1.3776
1
1.3948
1
1.3780
1
1.3778
1
  1.5499
3
1.5443
3
TPSSh 1.5082
3
1.6015
3
1.6015
3
1.6289
3
1.6278
8
1.5779
3
1.6582
7
1.5762
3
1.5759
3
1.6105
5
1.3474
2
  1.5782
3
1.5492
4
1.6528
7
1.5736
3
1.5770
3
1.5707
3
1.5703
3
1.4156
1
1.3992
1
1.3996
1
  1.5763
3
1.5704
3
wB97X-D 1.4904
3
1.5805
3
1.7025
7
1.5998
3
1.6832
7
1.5480
3
1.6926
7
1.5448
3
1.6899
7
1.5331
3
1.3223
2
  1.6986
7
1.7006
7
1.6842
7
1.5429
3
1.5465
3
1.6507
8
1.5403
3
1.3931
1
1.3767
1
1.3758
1
  1.5459
3
1.5404
3
B97D3 1.5338
3
1.7514
7
1.6341
3
1.6714
3
1.7487
7
1.6146
3
1.7546
7
1.6158
3
1.7567
7
1.5937
3
1.7080
8
  1.6752
8
1.6196
3
1.7509
7
1.6146
3
1.6121
3
1.6655
8
1.6087
3
1.4260
1
1.4082
1
1.4089
1
  1.6119
3
1.6652
8
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.5205
5
1.6599
5
1.6599
5
1.7419
4
1.5871
6
1.6341
5
1.6479
5
1.6215
5
1.6459
5
1.6120
5
1.3715
2
1.3972
1
1.6371
5
1.6508
5
1.5818
6
1.5475
3
1.6451
5
1.6169
5
1.5457
3
1.4241
1
1.3970
1
1.3969
1
1.4178
1
1.5760
3
1.5500
3
MP2=FULL 1.5206
5
1.6598
5
1.6598
5
1.7419
4
1.6335
5
1.6335
5
1.6471
5
1.6449
5
1.6451
5
1.6129
5
1.3696
2
1.3956
1
1.6364
5
1.6505
5
1.6146
5
1.5457
3
1.6445
5
1.6116
5
1.5429
3
1.4237
1
1.3956
1
1.3954
1
1.4175
1
1.5753
3
1.5435
3
ROMP2 1.6944
1
1.8463
1
1.8463
1
1.9337
1
1.9079
1
1.9079
1
1.9654
1
1.9364
1
1.9364
1
1.8984
1
    1.9697
1
1.9202
1
1.9369
1
  1.9653
1
            1.9626
1
1.9494
1
MP3 1.3713
1
1.4666
1
1.4666
1
1.4975
1
1.5990
5
1.4145
1
1.6359
7
1.3992
1
1.3992
1
1.3871
1
1.3294
2
1.3828
1
1.5364
3
1.5392
3
1.5209
3
1.3829
1
1.4136
1
1.3873
1
1.3828
1
1.4162
1
1.3848
1
1.3826
1
  1.5416
3
1.5225
3
MP3=FULL   1.5748
3
1.5748
3
1.6078
3
1.6327
7
1.5385
3
1.6453
7
1.5284
3
1.5284
3
1.5157
3
1.3279
2
  1.5360
3
1.5391
3
1.5188
3
  1.5432
3
1.5181
3
  1.4158
1
1.3834
1
1.3811
1
  1.5410
3
1.5163
3
MP4 1.3840
1
1.6661
7
1.4891
1
1.5351
1
1.6820
7
1.4382
1
1.4534
1
1.4392
1
1.7234
7
1.4120
1
1.3765
2
1.4185
1
2.1963
5
1.7033
7
1.6955
7
1.4168
1
2.2479
5
2.2500
5
1.4176
1
1.4506
1
1.4163
1
1.4166
1
  1.5786
3
1.5600
3
MP4=FULL 1.3839
1
1.6661
7
1.4890
1
1.5350
1
1.6814
7
1.4379
1
1.4529
1
1.4393
1
1.7229
7
1.4114
1
1.3749
2
1.4170
1
1.4332
1
1.7029
7
1.6933
7
1.4150
1
2.2478
5
2.1338
7
1.4149
1
1.4502
1
1.4154
1
1.4156
1
  1.5779
3
1.5532
3
B2PLYP 1.4837
3
1.5956
3
1.5956
3
1.6362
3
1.5653
3
1.5653
3
1.5799
3
1.5657
3
1.5657
3
1.5470
3
1.3566
2
1.3992
1
1.5711
3
1.5696
3
1.5406
3
1.4000
1
1.5724
3
1.5612
3
1.4000
1
1.4173
1
1.3991
1
1.4000
1
  1.5713
3
1.5608
3
B2PLYP=FULL 1.4837
3
1.5960
3
1.5956
3
1.6362
3
1.5568
3
1.5652
3
1.5652
3
1.5655
3
1.5655
3
1.5467
3
1.3561
2
  1.5710
3
1.5696
3
1.5591
3
  1.5723
3
1.5596
3
  1.4172
1
1.3988
1
1.3994
1
  1.5711
3
1.5589
3
B2PLYP=FULLultrafine 1.4840
3
1.5943
3
1.5943
3
1.6353
3
1.6371
8
1.5645
3
1.5790
3
1.5655
3
1.5655
3
1.5464
3
1.3560
2
  1.5704
3
1.6474
8
1.6358
8
  1.5715
3
1.6369
8
          1.5705
3
1.5594
3
Configuration interaction CID 1.3863
1
1.6024
5
1.6024
5
1.6417
5
1.5836
5
1.4000
1
1.4049
1
1.5825
5
1.3803
1
1.3690
1
1.3099
2
1.3624
1
1.3805
1
1.3444
2
1.3145
2
1.3617
1
1.3930
1
1.3667
1
1.3611
1
1.3987
1
1.3652
1
1.3612
1
  1.5255
3
1.5060
3
CISD 1.3876
1
1.6072
5
1.6072
5
1.6494
5
1.5882
5
  1.4108
1
1.5882
5
1.3871
1
1.3734
1
1.3150
2
1.3673
1
1.3861
1
1.3515
2
1.3193
2
1.3660
1
1.3991
1
1.3710
1
1.3653
1
1.4053
1
1.3697
1
1.3655
1
  1.5325
3
1.5117
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.3876
1
1.6239
5
1.6239
5
1.6752
5
1.6114
5
1.6114
5
1.6300
5
1.6183
5
1.6184
5
1.5947
5
1.3401
2
1.3938
1
1.6190
5
1.6198
5
1.5990
5
1.3920
1
1.6266
5
1.6025
5
1.3918
1
1.4323
1
1.3946
1
1.3917
1
  1.5576
3
1.5368
3
QCISD(T) 1.3877
1
1.4970
1
1.4970
1
1.5444
1
1.6293
5
1.4427
1
1.4546
1
1.5599
3
1.4421
1
1.4141
1
1.3619
2
1.4154
1
1.6430
5
1.6416
5
1.6201
5
1.4133
1
1.6515
5
1.6271
5
1.4134
1
1.4565
1
1.4147
1
1.4130
1
  1.5747
3
1.5537
3
QCISD(T)=FULL         1.6652
2
  1.6974
2
      1.4138
1
    1.6778
2
1.6614
2
1.6615
2
1.6960
2
1.6676
2
1.6660
2
1.4561
1
1.4135
1
1.4117
1
  1.6936
2
1.6645
2
QCISD(TQ)   1.4983
1
1.4983
1
1.5512
1
1.6998
4
1.4480
1
1.7022
2
1.4460
1
1.4460
1
1.4183
1
1.4183
1
1.4183
1
1.4360
1
1.6814
2
1.6651
2
1.6647
2
1.7008
2
1.6768
2
1.6707
2
           
QCISD(TQ)=FULL         1.6683
2
  1.7013
2
            1.6812
2
1.6631
2
1.6632
2
1.7001
2
1.6699
2
1.6681
2
           
Coupled Cluster CCD 1.3863
1
1.6135
5
1.6135
5
1.6573
5
1.5978
5
1.5978
5
1.6089
5
1.6005
5
1.6005
5
1.5811
5
1.3289
2
1.3827
1
1.5983
5
1.6039
5
1.5822
5
1.3822
1
1.6051
5
1.5827
5
1.3818
1
1.4191
1
1.3849
1
1.3819
1
  1.5419
3
1.5222
3
CCSD 1.3876
1
1.4827
1
1.4827
1
1.5227
1
1.6092
5
1.3765
2
1.3816
2
1.3556
2
1.3556
2
1.5237
3
1.3379
2
1.3923
1
1.6141
5
1.6171
5
1.5654
6
1.5277
3
1.6216
5
1.5678
6
1.5293
3
1.4314
1
1.3933
1
1.3903
1
  1.5549
3
1.5342
3
CCSD=FULL 1.3875
1
1.4825
1
1.4825
1
1.5226
1
1.6087
5
1.4252
1
1.4338
1
1.4136
1
1.4136
1
1.5227
3
1.3361
2
1.3904
1
1.6136
5
1.6168
5
1.5933
5
1.5260
3
1.6210
5
1.5924
5
1.5267
3
1.4306
1
1.3915
1
1.3883
1
  1.5542
3
1.5276
3
CCSD(T) 1.3877
1
1.4969
1
1.4974
1
1.5469
1
1.6317
5
1.5601
3
1.5818
3
1.5594
3
1.5595
3
1.5371
3
1.3609
2
1.4152
1
1.6454
5
1.6441
5
1.6212
5
1.5442
3
1.6530
5
1.6276
5
1.5472
3
1.4578
1
1.4147
1
1.4127
1
  1.5733
3
1.5520
3
CCSD(T)=FULL 1.3876
1
1.4974
1
1.4974
1
1.5469
1
1.6313
5
1.4433
1
1.4549
1
1.4417
1
1.4417
1
1.4138
1
1.3593
2
1.4136
1
1.6449
5
1.6438
5
1.6198
5
1.5428
3
1.6524
5
1.6215
5
1.5448
3
1.4574
1
1.4134
1
1.4113
1
  1.5726
3
1.5451
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.6116
7
1.6295
7
1.6135
7
1.6299
7
1.6142
7
1.6142
7
    1.6442
7
ROHF                 1.2105
1
density functional LSDA 1.4465
1
1.3984
1
1.4480
1
1.3977
1
1.4491
1
1.4491
1
     
BLYP 1.4833
1
1.4397
1
1.4848
1
1.4393
1
1.4924
1
1.4927
1
    1.3830
2
B1B95 1.4362
1
1.3900
1
1.4337
1
1.3854
1
1.4445
1
1.4447
1
    1.3250
2
B3LYP 1.6725
5
1.6387
5
1.6709
5
1.6380
5
1.6719
5
1.6720
5
    1.7035
7
B3LYPultrafine 1.4508
1
1.4068
1
1.4522
1
1.4064
1
1.4599
1
1.4601
1
    1.3448
2
B3PW91 1.4410
1
1.3948
1
1.4422
1
1.3943
1
1.4517
1
1.4519
1
    1.3330
2
mPW1PW91 1.4336
1
1.3874
1
1.4347
1
1.3868
1
1.4448
1
1.4450
1
    1.3253
2
M06-2X 1.4100
1
1.3694
1
1.4118
1
1.3688
1
1.4270
1
1.4271
1
    1.3111
2
PBEPBE 1.4673
1
1.4202
1
1.4685
1
1.4196
1
1.4789
1
1.4791
1
    1.7235
7
PBEPBEultrafine 1.4667
1
1.4198
1
1.4679
1
1.4192
1
1.4782
1
1.4784
1
    1.3644
2
PBE1PBE 1.4324
1
1.3856
1
1.4334
1
1.3849
1
1.4444
1
1.4447
1
    1.3242
2
HSEh1PBE 1.4351
1
1.3884
1
1.4361
1
1.3877
1
1.4468
1
1.4470
1
    1.3264
2
TPSSh                 1.3492
2
wB97X-D 1.5934
3
1.5554
3
1.5917
3
1.5538
3
1.5930
3
1.5932
3
    1.3240
2
B97D3                 1.3597
2
Moller Plesset perturbation MP2 1.7660
4
1.6406
5
1.7590
4
1.6405
5
1.7599
4
1.7596
4
    1.6963
7
MP2=FULL 1.4964
1
1.4263
1
1.4958
1
1.4254
1
1.5074
1
1.5074
1
    1.3730
2
MP3 1.4915
1
1.4194
1
1.4854
1
1.4165
1
1.4969
1
1.4965
1
    1.3340
2
MP3=FULL                 1.3326
2
MP4 1.5255
1
1.4403
1
1.5241
1
1.4407
1
1.5369
1
1.5376
1
    1.3793
2
MP4=FULL 1.5255
1
1.4403
1
1.5241
1
1.4407
1
1.5368
1
1.5375
1
    1.3777
2
B2PLYP 1.4681
1
1.4142
1
1.4695
1
1.4141
1
1.4798
1
1.4800
1
    1.3588
2
B2PLYP=FULL                 1.3584
2
B2PLYP=FULLultrafine                 1.3584
2
Configuration interaction CID 1.4793
1
1.4021
1
1.4719
1
1.3991
1
1.4846
1
1.4841
1
    1.3146
2
CISD 1.4908
1
1.4073
1
1.4828
1
1.4040
1
1.4962
1
1.4955
1
    1.3195
2
Quadratic configuration interaction QCISD 1.5148
1
1.4284
1
1.5105
1
1.4264
1
1.5244
1
1.5240
1
    1.3440
2
QCISD(T) 1.5321
1
1.4429
1
1.5292
1
1.4423
1
1.5446
1
1.5443
1
    1.3654
2
QCISD(T)=FULL                 1.4155
1
QCISD(TQ) 1.5413
1
1.4497
1
1.5372
1
1.4481
1
1.5556
1
1.5552
1
     
Coupled Cluster CCD 1.4966
1
1.4189
1
1.4913
1
1.4164
1
1.5052
1
1.5048
1
    1.3334
2
CCSD 1.5153
1
1.4284
1
1.5104
1
1.4261
1
1.5247
1
1.5243
1
    1.3419
2
CCSD=FULL 1.5153
1
1.4284
1
1.5104
1
1.4261
1
1.5246
1
1.5241
1
    1.3403
2
CCSD(T) 1.5353
1
1.4439
1
1.5324
1
1.4432
1
1.5482
1
1.5477
1
    1.3645
2
CCSD(T)=FULL 1.5353
1
1.4439
1
1.5324
1
1.4432
1
1.5482
1
1.5476
1
    1.3629
2
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.