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III.G.1.a.

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 1.5393
6
PM3 1.5064
7
PM6 1.6612
7
composite G2 1.5784
7
G3 1.5784
7
G3B3 1.6308
5
G4 1.6452
7
CBS-Q 1.5786
7

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 Sadlej_pVTZ
hartree fock HF 1.4869
7
1.5777
7
1.5777
7
1.6092
7
1.5630
10
1.5966
7
1.6500
7
1.6079
7
1.6079
7
1.5984
7
1.3246
1
1.3246
1
1.6411
7
1.5807
7
1.6254
7
1.6367
5
1.6490
7
1.6509
7
1.6563
5
    1.3315
1
ROHF         1.5472
2
                                 
density functional LSDA 1.5352
5
1.6202
5
1.6202
5
1.6521
5
1.6092
5
1.6092
5
1.6166
5
1.6189
5
1.6189
5
1.5977
5
1.3813
1
1.3813
1
1.6059
3
1.6158
5
1.6092
5
1.3827
1
1.6126
5
1.5963
3
1.3823
1
     
SVWN 1.3692
1
1.5907
6
1.4427
1
1.4563
1
1.6253
5
1.5930
3
1.5797
6
1.6116
3
1.6116
3
1.5860
3
1.3813
1
1.3813
1
1.3911
1
1.6036
3
1.5980
3
1.3827
1
1.6014
3
1.5963
3
1.3823
1
     
BLYP 1.5730
5
1.6751
5
1.6751
5
1.7196
5
1.6807
5
1.6807
5
1.6902
5
1.6931
5
1.6931
5
1.6656
5
1.4317
1
1.4317
1
1.6708
3
1.6876
5
1.6865
5
1.4328
1
1.4389
1
1.4331
1
1.4324
1
     
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
1.3752
1
1.3752
1
1.6040
3
1.6203
5
1.6131
5
1.5508
3
1.6187
5
1.6110
5
1.5480
3
     
B3LYP 1.5418
5
1.6350
5
1.6350
5
1.6697
5
1.6308
5
1.6308
5
1.6390
5
1.6386
5
1.6963
4
1.6201
5
1.3948
1
1.3947
1
1.6380
5
1.6363
5
1.6325
5
1.5694
3
1.6354
5
1.6300
5
1.5662
3
    1.3976
1
B3LYPultrafine 1.3739
1
1.4510
1
1.4510
1
1.4672
1
1.6307
5
1.4027
1
1.4106
1
1.4073
1
1.4073
1
1.3879
1
1.3943
1
1.3943
1
1.4034
1
1.6248
3
1.6179
3
1.3965
1
1.6233
3
1.6158
5
1.3958
1
     
B3PW91 1.5821
4
1.6286
5
1.6286
5
1.6626
5
1.6222
5
1.6222
5
1.6288
5
1.6287
5
1.6869
4
1.6120
5
1.3827
1
1.3827
1
1.6119
3
1.6277
5
1.6214
5
1.3846
1
1.3922
1
1.3849
1
1.3839
1
     
mPW1PW91 1.5737
4
1.6184
5
1.6630
4
1.6511
5
1.6106
5
1.6106
5
1.6178
5
1.6166
5
1.6166
5
1.6011
5
1.3751
1
1.3751
1
1.6021
3
1.6161
5
1.6094
5
1.3772
1
1.6024
3
1.5941
3
1.3765
1
     
M06-2X 1.4990
3
1.5821
3
1.5821
3
1.6124
3
1.5840
5
1.5744
3
1.5796
3
1.5861
3
1.5861
3
1.5675
3
1.3619
1
1.3619
1
1.5765
3
1.5840
3
1.5719
3
1.3638
1
1.5789
3
1.5703
3
1.3633
1
     
PBEPBE 1.6093
4
1.6601
5
1.7087
4
1.7572
4
1.6615
5
1.6615
5
1.6705
5
1.6716
5
1.6716
5
1.6485
5
1.4123
1
1.4123
1
1.6507
3
1.6689
5
1.6637
5
1.6026
3
1.7624
2
1.6418
3
1.5971
3
    1.4151
1
PBEPBEultrafine 1.3875
1
1.4656
1
1.4656
1
1.4842
1
1.6390
3
1.4171
1
1.4267
1
1.4265
1
1.4265
1
1.4027
1
1.4116
1
1.4116
1
1.4215
1
1.6497
3
1.6419
3
1.4133
1
1.6502
3
1.6408
3
1.4128
1
     
PBE1PBE 1.5156
3
1.5966
3
1.5966
3
1.6328
3
1.6091
5
1.5948
3
1.6027
3
1.6084
3
1.6084
3
1.5885
3
1.3736
1
1.3736
1
1.6008
3
1.6049
3
1.5947
3
1.3759
1
1.6013
3
1.5927
3
1.3752
1
     
HSEh1PBE 1.5171
3
1.5994
3
1.5994
3
1.6350
3
1.5742
6
1.5976
3
1.6055
3
1.6113
3
1.6113
3
1.5912
3
1.3762
1
1.3762
1
1.6043
3
1.6077
3
1.5986
3
1.3784
1
1.6040
3
1.5966
3
1.3776
1
     
TPSSh         1.6543
7
  1.6582
7
              1.6528
7
             
Moller Plesset perturbation MP2 1.5636
4
1.6599
5
1.6599
5
1.7419
4
1.6341
5
1.6341
5
1.6479
5
1.6457
5
1.6459
5
1.6689
4
1.3972
1
1.3972
1
1.6371
5
1.6508
5
1.6166
5
1.5099
4
1.6451
5
1.6169
5
1.5086
4
1.4241
1
1.3970
1
1.4178
1
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
1.7034
4
1.6129
5
1.3956
1
1.3956
1
1.6271
3
1.6505
5
1.5782
6
1.5081
4
1.6082
6
1.5539
4
1.5429
3
1.4237
1
1.3956
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
1.3828
1
1.3828
1
1.3976
1
1.4169
1
1.3858
1
1.3829
1
1.4136
1
1.3873
1
1.3828
1
     
MP3=FULL         1.6327
7
  1.6453
7
                             
MP4 1.3840
1
1.6662
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
1.4185
1
1.4185
1
2.5626
3
1.7294
5
1.6608
8
1.4168
1
2.6482
3
2.6630
3
1.4176
1
     
MP4=FULL   1.7178
4
    1.7687
4
      1.8378
4
      1.4332
1
1.7984
4
1.7982
4
  3.2479
2
2.5676
4
       
B2PLYP         1.5653
3
                  1.6110
2
             
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
1.3624
1
1.3624
1
1.3805
1
1.3993
1
1.3665
1
1.3617
1
1.3930
1
1.3667
1
1.3611
1
     
CISD 1.3876
1
1.6428
4
1.6072
5
1.6494
5
1.5882
5
  1.4108
1
1.5882
5
1.3871
1
1.3734
1
1.3673
1
1.3673
1
1.3861
1
1.4062
1
1.3710
1
1.3660
1
1.3991
1
1.3710
1
1.3653
1
     
Quadratic configuration interaction QCISD 1.3876
1
1.6239
5
1.6239
5
1.6752
5
1.6114
5
1.6578
4
1.6300
5
1.6183
5
1.6184
5
1.5947
5
1.3938
1
1.3938
1
1.6169
3
1.6198
5
1.5990
5
1.3920
1
1.6264
3
1.5987
3
1.3918
1
     
QCISD(T) 1.3877
1
1.4970
1
1.4970
1
1.5444
1
1.6293
5
1.4427
1
1.4546
1
1.4414
1
1.4421
1
1.4141
1
1.4154
1
1.4154
1
1.6486
3
1.6416
5
1.6201
5
1.4133
1
1.6515
5
1.6269
5
1.4134
1
     
QCISD(TQ)   1.4983
1
1.4983
1
1.5512
1
1.6366
3
1.4480
1
1.4604
1
1.4460
1
1.4460
1
1.4183
1
1.4183
1
1.4183
1
1.4360
1
1.4631
1
1.4184
1
1.4154
1
1.4556
1
1.4209
1
1.4154
1
     
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
1.3827
1
1.3827
1
1.5923
3
1.6040
5
1.5822
5
1.3822
1
1.6051
5
1.5827
5
1.3818
1
     
CCSD 1.3876
1
1.4827
1
1.4827
1
1.5227
1
1.6092
5
1.4256
1
1.4343
1
1.4145
1
1.4145
1
1.3954
1
1.3923
1
1.3923
1
1.6106
3
1.6228
3
1.5929
3
1.3907
1
1.6204
3
1.5926
3
1.3903
1
     
CCSD=FULL 1.3875
1
1.4825
1
1.4825
1
1.5226
1
1.6094
3
1.4252
1
1.4338
1
1.4136
1
1.4136
1
1.3948
1
1.3904
1
1.3904
1
1.6100
3
1.6225
3
1.5912
3
1.3886
1
1.6200
3
1.5883
3
1.3874
1
     
CCSD(T) 1.3877
1
1.4969
1
1.4974
1
1.5469
1
1.6317
5
1.4429
1
1.4552
1
1.4423
1
1.4423
1
1.4144
1
1.4154
2
1.4152
1
1.6535
3
1.6131
6
1.5870
6
1.5442
3
1.6193
6
1.5926
6
1.5472
3
1.4578
1
1.4147
1
 
CCSD(T)=FULL 1.3876
1
1.4974
1
1.4974
1
1.5469
1
1.6000
6
1.4433
1
1.4549
1
1.4417
1
1.4417
1
1.4138
1
1.4136
1
1.4136
1
1.6530
3
1.6581
3
1.6272
3
1.5428
3
1.6619
3
1.6266
3
1.5448
3
1.4574
1
1.4135
1
 

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 1.6116
7
1.6295
7
1.6135
7
1.6299
7
1.6142
7
1.6142
7
density functional LSDA 1.4465
1
1.3984
1
1.4480
1
1.3977
1
1.4491
1
1.4491
1
SVWN 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
B1B95 1.4362
1
1.3900
1
1.4337
1
1.3854
1
1.4445
1
1.4447
1
B3LYP 1.6725
5
1.6387
5
1.6709
5
1.6380
5
1.6719
5
1.6720
5
B3LYPultrafine 1.4508
1
1.4068
1
1.4522
1
1.4064
1
1.4599
1
1.4601
1
B3PW91 1.4410
1
1.3948
1
1.4422
1
1.3943
1
1.4517
1
1.4519
1
mPW1PW91 1.4336
1
1.3874
1
1.4347
1
1.3868
1
1.4448
1
1.4450
1
M06-2X 1.4100
1
1.3694
1
1.4118
1
1.3688
1
1.4270
1
1.4271
1
PBEPBE 1.4673
1
1.4202
1
1.4685
1
1.4196
1
1.4789
1
1.4791
1
PBEPBEultrafine 1.4667
1
1.4198
1
1.4679
1
1.4192
1
1.4782
1
1.4784
1
PBE1PBE 1.4324
1
1.3856
1
1.4334
1
1.3849
1
1.4444
1
1.4447
1
HSEh1PBE 1.4351
1
1.3884
1
1.4361
1
1.3877
1
1.4468
1
1.4470
1
Moller Plesset perturbation MP2 1.7660
4
1.6406
5
1.7590
4
1.6405
5
1.7599
4
1.7596
4
MP2=FULL 1.4964
1
1.4263
1
1.4958
1
1.4254
1
1.5074
1
1.5074
1
MP3 1.4915
1
1.4194
1
1.4854
1
1.4165
1
1.4969
1
1.4965
1
MP4 1.5255
1
1.4403
1
1.5241
1
1.4407
1
1.5369
1
1.5376
1
Configuration interaction CID 1.4793
1
1.4021
1
1.4719
1
1.3991
1
1.4846
1
1.4841
1
CISD 1.4908
1
1.4073
1
1.4828
1
1.4040
1
1.4962
1
1.4955
1
Quadratic configuration interaction QCISD 1.5148
1
1.4284
1
1.5105
1
1.4264
1
1.5244
1
1.5240
1
QCISD(T) 1.5321
1
1.4429
1
1.5292
1
1.4423
1
1.5446
1
1.5443
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
CCSD 1.5153
1
1.4284
1
1.5104
1
1.4261
1
1.5247
1
1.5243
1
CCSD=FULL 1.5153
1
1.4284
1
1.5104
1
1.4261
1
1.5246
1
1.5241
1
CCSD(T) 1.5353
1
1.4439
1
1.5324
1
1.4432
1
1.5482
1
1.5477
1
CCSD(T)=FULL 1.5353
1
1.4439
1
1.5324
1
1.4432
1
1.5482
1
1.5476
1
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.