National Institute of Standards and Technology
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 S-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 1.6624
36
PM3 1.5726
35
PM6 1.5657
56
composite G2 1.5957
52
G3 1.5948
53
G3B3 1.6330
51
G3MP2 1.5845
3
G4 1.5736
44
CBS-Q 1.6034
47

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-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.7940
51
1.6677
53
1.5983
53
1.7090
53
1.5910
56
1.5876
53
1.5934
46
1.5862
53
1.5862
53
1.5635
53
1.5442
14
1.5828
56
1.6068
53
1.5688
53
1.6192
21
1.6038
53
1.5702
51
1.5974
17
1.6051
4
1.5486
31
1.5487
12
1.5841
4
1.5682
1
ROHF   1.7933
13
1.7126
13
1.7830
13
1.6560
14
1.6672
13
1.6806
13
1.6749
13
1.6749
13
    1.6781
13
1.6912
13
1.6550
13
1.6506
13
1.6923
13
1.6584
13
1.6122
11
  1.5837
4
1.5683
1
1.5843
4
1.5689
1
density functional LSDA 1.7428
53
1.6345
53
1.6115
53
1.7576
53
1.6191
53
1.6191
53
1.6330
53
1.6306
53
1.6306
53
1.5949
53
  1.6438
31
1.6415
53
1.6122
53
1.7144
1
1.6472
53
1.6179
36
1.7089
1
1.6523
4
1.5984
19
1.6002
12
1.6245
4
1.5982
1
SVWN   1.6946
51
    1.6090
50
1.6105
29
1.6215
51
1.6208
29
1.6208
29
1.5855
29
  1.6493
30
1.6334
29
1.6034
29
  1.6389
29
1.6057
29
  1.6523
4
1.5984
19
1.6002
12
1.6245
4
1.5982
1
BLYP 1.7884
51
1.7519
53
1.6589
53
1.8075
53
1.6469
56
1.6669
53
1.6867
53
1.6827
53
1.6827
53
1.6418
53
  1.6786
29
1.6905
53
1.6617
53
  1.6449
17
1.5977
9
  1.7022
4
1.6446
19
1.6487
12
1.6688
4
1.6403
1
B1B95 1.7388
51
1.6282
51
1.6089
51
1.7503
51
1.6152
53
1.6161
51
1.6270
51
1.6243
51
1.6243
51
1.5937
51
  1.6354
31
1.6382
51
1.6049
51
1.6102
2
1.6414
50
1.6095
45
1.6076
2
1.6445
4
1.5892
19
1.5897
12
1.6159
4
1.5942
1
B3LYP 1.7539
51
1.7120
53
1.6287
53
1.7680
53
1.6352
53
1.6352
53
1.6489
53
1.6456
53
1.6519
46
1.6103
53
1.5814
8
1.6457
56
1.6573
53
1.6258
53
1.6838
19
1.6623
52
1.6277
53
1.6583
17
1.6642
4
1.6033
31
1.6106
12
1.6354
4
1.6121
1
B3LYPultrafine   1.6690
10
    1.6354
49
1.5831
10
1.5989
13
1.5864
10
      1.5997
15
1.6691
29
1.6335
36
  1.6740
29
1.6119
55
    1.6016
15
1.5952
8
1.6354
4
1.6121
1
B3PW91 1.7513
44
1.7053
53
1.6206
53
1.7542
51
1.6267
53
1.6267
53
1.6381
53
1.6355
53
1.6415
46
1.6032
53
  1.6483
31
1.6483
53
1.6161
53
  1.6014
17
1.5616
13
  1.6558
4
1.6003
19
1.6012
12
1.6263
4
1.6027
1
mPW1PW91 1.7432
44
1.6966
53
1.6141
52
1.7521
51
1.6197
53
1.6197
53
1.6306
53
1.6274
53
1.6274
53
1.5965
53
  1.6398
31
1.6411
53
1.6095
52
  1.6407
41
1.6153
34
  1.6478
4
1.5931
19
1.5937
12
1.6195
4
1.5968
1
M06-2X 1.7263
31
1.6938
31
1.6105
56
1.7393
31
1.6068
53
1.6169
31
1.6274
31
1.6250
31
1.6241
31
1.5949
33
  1.6298
31
1.6385
31
1.6082
33
  1.6399
31
1.6098
33
  1.6362
4
1.5877
19
1.5881
12
1.6146
4
1.5947
1
PBEPBE 1.7768
44
1.7402
53
1.6484
46
1.7878
44
1.6498
53
1.6498
53
1.6669
53
1.6639
53
1.6639
53
1.6274
53
1.6120
12
1.6790
31
1.6728
53
1.6436
53
1.6442
2
1.6816
35
1.6419
43
1.6413
2
1.6852
4
1.6284
19
1.6311
12
1.6525
4
1.6250
1
PBEPBEultrafine   1.6901
10
    1.6495
42
1.6002
10
1.6082
10
1.6059
10
      1.6197
15
1.6830
29
1.6546
29
  1.6903
29
1.6609
24
    1.6201
15
1.6137
8
1.6523
4
1.6250
1
PBE1PBE 1.7513
29
1.6218
29
1.6218
29
1.7606
29
1.6154
54
1.6277
29
1.6407
29
1.6370
29
1.6370
29
1.6052
29
  1.6429
29
1.6505
29
1.6189
29
  1.6535
29
1.6212
29
    1.5862
15
1.5798
8
1.6189
4
1.5965
1
HSEh1PBE 1.7529
31
1.6963
52
1.6183
31
1.7620
31
1.6181
52
1.6263
31
1.6297
52
1.6354
31
1.6354
31
1.6027
31
  1.6416
31
1.6492
31
1.6077
52
  1.6523
31
1.6192
31
  1.6496
4
1.5947
19
1.5956
12
1.6210
4
1.5988
1
TPSSh 1.7435
9
1.6770
15
1.5865
15
1.7388
15
1.6258
56
1.5920
15
1.6315
56
1.5956
15
1.5810
9
1.6079
56
  1.5985
15
1.6106
15
1.6158
56
  1.6111
15
1.5788
15
    1.5881
10
1.5901
6
1.6091
1
1.6108
1
wB97X-D 1.7265
9
1.6516
9
1.6234
64
1.7145
9
1.6252
64
1.5644
9
1.6305
64
1.5648
9
1.6285
64
1.5388
9
  1.6305
64
1.6327
64
1.6158
64
  1.5817
9
1.6168
64
    1.5721
4
     
B97D3   1.7030
55
    1.6542
55
      1.6580
55
              1.6482
55
           
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-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.7445
47
1.6940
53
1.6159
53
1.7629
51
1.6302
64
1.6265
53
1.6426
53
1.6155
56
1.6261
53
1.5971
52
  1.6293
56
1.6471
53
1.6064
52
1.7255
9
1.6580
49
1.6151
43
1.6980
7
1.6625
4
1.5882
31
1.5981
12
1.6189
4
1.6046
1
MP2=FULL 1.7332
41
1.6939
52
1.6154
52
1.7606
47
1.6215
53
1.6237
53
1.6402
53
1.6266
53
1.6319
44
1.5958
46
  1.6408
31
1.6456
52
1.6030
52
1.7225
9
1.6591
38
1.6030
36
1.6946
7
1.6618
4
1.5888
27
1.5945
12
1.6173
4
1.6025
1
ROMP2 1.7862
11
1.6861
13
1.6861
13
1.8248
13
1.6903
13
1.6903
13
1.7193
13
1.7041
13
1.7041
13
1.6652
13
  1.7726
8
1.7202
13
1.6791
13
  1.7309
13
      1.6191
4
1.6037
1
1.6195
4
1.6040
1
MP3         1.6180
53
  1.6136
56
        1.5710
15
1.5923
15
1.5487
15
        1.6478
4
1.5780
19
1.5793
12
1.6052
4
1.5929
1
MP3=FULL   1.6453
9
1.5596
9
1.7239
9
1.6107
56
1.5596
9
1.6170
56
1.5504
9
1.5504
9
1.5240
9
  1.5701
15
1.5912
15
1.5465
15
  1.5746
9
      1.5587
10
1.5627
6
1.5881
1
1.5909
1
MP4 1.7643
4
1.7059
52
    1.6375
46
    1.6397
1
1.6420
44
1.6074
4
  1.6550
29
1.6620
29
1.6173
33
  1.6813
24
1.6847
15
  1.6713
4
1.6005
19
1.6061
12
1.6285
4
1.6157
1
MP4=FULL   1.7146
29
    1.6366
29
      1.6440
29
      1.6454
27
1.6256
25
  1.6730
29
1.6588
20
    1.5906
15
1.5862
8
1.6270
4
1.6134
1
B2PLYP 1.7218
15
1.6672
15
1.5807
15
1.7384
15
1.5995
39
1.5878
15
1.6044
17
1.5882
15
1.5971
17
1.5615
19
  1.5928
15
1.6059
15
1.5834
42
  1.6086
15
1.5734
19
  1.6533
2
1.5874
12
1.5946
8
1.6055
1
1.6092
1
B2PLYP=FULL 1.7217
15
1.6651
17
1.5805
15
1.7382
15
1.5895
17
1.5869
15
1.5969
17
1.5881
15
1.5881
15
1.5582
15
  1.5926
15
1.6055
15
1.5694
15
  1.6077
15
1.5716
15
    1.5808
10
1.5841
6
1.6050
1
1.6086
1
B2PLYP=FULLultrafine 1.7295
9
1.6596
9
1.5697
9
1.7334
9
1.5931
16
1.5732
9
1.5792
9
1.5729
9
1.5729
9
1.5438
9
  1.5774
9
1.5925
9
1.5540
9
  1.5932
9
1.5560
9
    1.5786
4
     
Configuration interaction CID 1.7378
4
1.6787
46
1.6027
52
1.7348
52
1.6041
53
    1.5998
52
1.5996
4
1.5748
4
                  1.5571
15
1.5512
8
1.5949
4
1.5867
1
CISD 1.7384
4
1.6814
46
1.6094
46
1.7422
46
1.6050
53
    1.6011
52
1.6006
4
1.5754
4
                  1.5579
15
1.5520
8
1.5963
4
1.5890
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-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD 1.7586
4
1.6991
53
1.6192
52
1.7707
52
1.6250
52
1.6255
52
1.6439
46
1.6247
52
1.6208
47
1.5978
42
  1.6366
31
1.6453
52
1.6060
39
  1.6569
31
1.6146
29
  1.6557
4
1.5852
19
1.5870
12
1.6153
4
1.6029
1
QCISD(T)         1.6351
46
    1.5741
10
      1.6449
31
1.6590
33
1.6125
30
  1.6657
33
1.6468
24
    1.5869
15
1.5825
8
1.6230
4
1.6106
1
QCISD(T)=FULL         1.5779
10
  1.5840
10
          1.5973
10
1.5507
10
1.6037
1
1.5794
6
1.6129
1
1.6044
1
  1.5681
4
     
QCISD(TQ)         1.6365
1
  1.6478
1
          1.6581
1
1.6108
1
1.6031
1
1.6611
1
1.6148
1
1.6045
1
         
QCISD(TQ)=FULL         1.6341
1
  1.6452
1
          1.6570
1
  1.6011
1
1.6585
1
1.6097
1
           
Coupled Cluster CCD 1.7561
4
1.6876
52
1.6129
52
1.7547
52
1.6171
53
1.6199
52
1.6362
46
1.6180
52
1.6208
40
1.5924
40
  1.6294
31
1.6388
52
1.6005
39
  1.6493
33
1.6097
29
  1.6478
4
1.5797
19
1.5809
12
1.6075
4
1.5958
1
CCSD         1.6266
46
    1.6301
1
  1.5419
13
  1.6202
27
1.6358
31
1.5895
33
1.7240
8
1.6570
29
1.6474
19
1.6856
6
  1.5783
17
1.5761
10
1.6117
4
1.5993
1
CCSD=FULL         1.6235
35
        1.5374
13
  1.6367
29
1.6518
31
1.6004
35
1.7831
5
1.6590
26
1.6339
21
1.7464
3
  1.5758
17
1.5726
10
1.5936
1
1.5962
1
CCSD(T)         1.6286
50
1.5799
10
  1.5729
10
    1.6123
1
1.6474
26
1.6597
39
1.6145
39
1.7070
9
1.6707
35
1.6420
26
1.6991
4
  1.5856
15
1.5811
8
1.6211
4
1.6088
1
CCSD(T)=FULL         1.6343
32
            1.6464
26
1.6622
26
1.6095
31
1.7041
9
1.6601
31
1.6726
15
1.6954
4
1.6639
4
1.5901
19
1.5902
8
1.6194
4
1.6064
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-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 1.8067
58
1.5964
53
1.8087
51
1.5964
53
1.7845
51
1.7804
51
density functional B1B95 1.7658
14
1.6170
14
       
B3LYP 1.7991
51
1.6520
53
1.7946
51
1.6530
53
1.7853
52
1.7798
53
wB97X-D 1.7550
9
1.5758
9
1.7483
9
1.5742
9
1.7276
9
1.7169
9
Moller Plesset perturbation MP2 1.8234
50
1.6481
53
1.8139
53
1.6480
53
1.7931
53
1.7917
53
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.