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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 1.5576
4
PM3 1.5530
4
PM6 1.7401
4
composite G2 1.6486
4
G3 1.6486
4
G3B3 1.7195
2
G4 1.7281
4
CBS-Q 1.6546
4

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.5333
4
1.6242
4
1.6242
4
1.6675
4
1.5704
8
1.6805
4
1.7653
4
1.7070
4
1.7070
4
1.6920
4
  1.7581
4
1.7720
4
1.6548
4
1.7347
4
1.8709
2
1.7682
4
1.7760
4
1.9169
2
density functional LSDA 1.5949
2
1.6777
2
1.6777
2
1.7206
2
1.6957
2
1.6957
2
1.7072
2
1.7195
2
1.7195
2
1.6927
2
  1.7134
2
  1.7082
2
1.7052
2
  1.7081
2
1.7028
2
 
BLYP 1.6344
2
1.7321
2
1.7321
2
1.7819
2
1.7688
4
1.7646
2
1.7796
2
1.7854
2
1.7854
2
1.7617
2
  1.7858
2
  1.7737
2
1.7794
2
       
B1B95 1.5957
2
1.6780
2
1.6780
2
1.7244
2
1.7028
2
1.7028
2
1.7118
2
1.7219
2
1.7219
2
1.7008
2
  1.7140
2
  1.7140
2
1.7072
2
  1.7133
2
1.7041
2
 
B3LYP 1.6046
2
1.6933
2
1.6933
2
1.7400
2
1.6565
5
1.7195
2
1.7301
2
1.7402
2
1.7402
2
1.7179
2
  1.7342
2
1.8265
4
1.7300
2
1.6590
5
  1.7312
2
1.7262
2
 
B3LYPultrafine         1.7217
2
                1.7324
2
1.7280
2
  1.7336
2
1.7255
2
 
B3PW91 1.6024
2
1.6867
2
1.6867
2
1.7335
2
1.7116
2
1.7116
2
1.7200
2
1.7317
2
1.7317
2
1.7096
2
  1.7222
2
  1.7225
2
1.7174
2
       
mPW1PW91 1.5946
2
1.6769
2
1.6769
2
1.7234
2
1.7009
2
1.7009
2
1.7093
2
1.7208
2
1.7208
2
1.6990
2
  1.7112
2
  1.7125
2
1.7055
2
  1.7110
2
1.7025
2
 
M06-2X 1.5739
2
1.6589
2
1.5954
8
1.7005
2
1.6747
2
1.6747
2
1.6802
2
1.6935
2
1.6935
2
1.6715
2
  1.6800
2
  1.6875
2
1.6749
2
  1.6832
2
1.6727
2
 
PBEPBE 1.6270
2
1.7156
2
1.7156
2
1.7670
2
1.7472
2
1.7472
2
1.7616
2
1.7683
2
1.7683
2
1.7451
2
  1.7651
2
1.8498
4
1.7581
2
1.7576
2
  1.7624
2
1.7558
2
 
PBEPBEultrafine         1.7500
2
                1.7612
2
1.7562
2
  1.7653
2
1.7544
2
 
PBE1PBE 1.5931
2
1.6753
2
1.6753
2
1.7223
2
1.6995
2
1.6995
2
1.7084
2
1.7195
2
1.7195
2
1.6976
2
  1.7099
2
  1.7113
2
1.7037
2
  1.7100
2
1.7009
2
 
HSEh1PBE 1.5946
2
1.6786
2
1.6786
2
1.7245
2
1.7026
2
1.7026
2
1.7114
2
1.7224
2
1.7224
2
1.7006
2
  1.7139
2
  1.7142
2
1.7083
2
  1.7129
2
1.7054
2
 
TPSSh         1.7358
4
  1.7417
4
    1.7195
2
        1.7376
4
       
wB97X-D     1.8012
4
  1.7977
4
  1.8126
4
  1.8106
4
    1.8110
4
  1.8126
4
1.8043
4
    1.6501
8
 
B97D3   1.8394
4
    1.8495
4
  1.8567
4
  1.8625
4
  1.6863
8
      1.8552
4
    1.6655
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.5938
2
1.7005
2
1.7005
2
1.7727
2
1.5871
6
1.7235
2
1.7386
2
1.7440
2
1.7525
2
1.7168
2
  1.7357
2
1.8174
4
1.7433
2
1.6279
5
  1.7441
2
1.7153
2
 
MP2=FULL 1.5938
2
1.7004
2
1.7004
2
1.7725
2
1.7229
2
1.7229
2
1.7377
2
1.7519
2
1.7519
2
1.7154
2
  1.7353
2
  1.7429
2
1.7132
2
  1.7433
2
1.7101
2
 
MP3         1.6891
2
  1.7105
4
                       
MP3=FULL         1.7101
4
  1.7270
4
                       
MP4   1.7179
4
    1.7695
4
      1.8382
4
    3.1269
2
  1.7990
4
1.8004
4
  3.2476
2
3.2835
2
 
MP4=FULL   1.7178
4
    1.7687
4
      1.8378
4
        1.7984
4
1.7982
4
  3.2479
2
2.5676
4
 
Configuration interaction CID   1.6575
2
1.6575
2
1.7067
2
1.6676
2
    1.6829
2
                     
CISD   1.6630
2
1.6630
2
1.7142
2
1.6722
2
    1.6883
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.6858
2
1.6858
2
1.7487
2
1.7061
2
1.7061
2
1.7222
2
1.7315
2
1.7315
2
1.6995
2
  1.7195
2
  1.7225
2
1.6987
2
  1.7262
2
1.6995
2
 
QCISD(T)         1.7323
2
            1.7565
2
  1.7517
2
1.7302
2
  1.7628
2
1.7355
2
 
QCISD(TQ)         1.7309
2
                           
Coupled Cluster CCD   1.6698
2
1.6698
2
1.7232
2
1.6845
2
1.6845
2
1.6925
2
1.7041
2
1.7041
2
1.6776
2
  1.6884
2
  1.6989
2
1.6732
2
  1.6965
2
1.6718
2
 
CCSD         1.7020
2
            1.7108
2
  1.7181
2
1.6208
5
  1.7179
2
1.6233
5
 
CCSD=FULL         1.7015
2
            1.7104
2
  1.7178
2
1.6907
2
  1.7174
2
1.6865
2
 
CCSD(T)         1.7389
2
            1.7638
2
  1.7585
2
1.7340
2
  1.7685
2
1.7392
2
 
CCSD(T)=FULL         1.7383
2
            1.7635
2
  1.7581
2
1.7338
2
  1.7676
2
1.7327
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.6750
4
1.7319
4
1.6798
4
1.7333
4
1.6786
4
1.6786
4
density functional B3LYP         1.7567
2
1.7279
2
1.7556
2
1.7290
2
1.7537
2
1.7537
2
Moller Plesset perturbation MP2         1.8007
2
1.7312
2
1.7924
2
1.7314
2
1.7929
2
1.7924
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.