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Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for Si-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 1.5919
11
PM3 1.5505
11
PM6 1.5300
18
composite G2 1.5662
14
G3 1.5641
18
G3B3 1.5842
18
G3MP2 1.5687
2
G4 1.5740
20
CBS-Q 1.5704
18

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(T+d)Z cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.5934
17
1.6016
18
1.5648
18
1.6466
18
1.5723
21
1.5639
18
1.5689
18
1.5627
18
1.5628
18
1.5497
18
1.5576
6
1.5662
18
1.6026
18
1.5539
18
1.5536
9
1.5874
18
1.5520
18
1.5525
9
1.5500
10
1.5542
5
1.5498
2
ROHF   1.6059
12
1.5669
12
1.6517
12
1.5660
12
1.5660
12
1.5711
12
1.5651
12
1.5651
12
    1.5628
10
1.6057
12
1.5560
12
1.5558
7
1.5902
12
1.5536
12
1.5545
7
1.5864
1
1.5504
2
1.5870
1
density functional LSDA 1.6331
18
1.5910
18
1.5761
18
1.6696
18
1.5818
18
1.5818
18
1.5924
18
1.5847
18
1.5847
18
1.5654
18
  1.5892
11
1.6189
18
1.5789
18
1.6131
2
1.6151
18
1.5786
13
1.6069
2
1.5724
2
1.5748
2
1.5752
2
SVWN   1.6231
16
    1.5784
16
1.5784
11
1.5881
16
1.5805
11
1.5805
11
1.5614
11
  1.6131
10
1.6164
11
1.5746
11
  1.6112
11
1.5728
11
  1.5724
2
1.5748
2
1.5752
2
BLYP 1.6550
17
1.6479
18
1.5984
18
1.6939
18
1.6295
21
1.6048
18
1.6184
18
1.6103
18
1.6103
18
1.5894
18
  1.6158
11
1.6415
18
1.6049
18
  1.6264
15
1.5864
10
  1.5987
2
1.6009
2
1.6026
2
B1B95 1.6269
18
1.5913
18
1.5776
18
1.6673
18
1.5813
18
1.5819
18
1.5910
18
1.5836
18
1.5836
18
1.5682
18
  1.5859
11
1.6187
18
1.5773
18
1.6159
2
1.6129
17
1.5776
14
1.6100
2
1.5719
2
1.5738
2
1.5739
2
B3LYP 1.6339
18
1.6293
18
1.5833
18
1.6744
18
1.5879
18
1.5879
18
1.5991
18
1.5915
18
1.5924
13
1.5731
18
1.5858
6
1.5999
18
1.6250
18
1.5856
18
1.5854
9
1.6242
14
1.6156
18
1.5844
9
1.5789
10
1.5858
5
1.5825
2
B3LYPultrafine   1.6187
10
    1.5879
18
1.5715
10
1.5800
10
1.5730
10
      1.5797
10
1.6217
11
1.5836
12
  1.6156
11
1.5840
20
  1.5794
2
1.5815
2
1.5824
2
B3PW91 1.6347
13
1.6294
18
1.5831
18
1.6734
18
1.5865
18
1.5865
18
1.5958
18
1.5887
18
1.5895
13
1.5721
18
  1.5909
11
1.6240
18
1.5824
18
  1.6035
15
1.5731
13
  1.5763
2
1.5782
2
1.5784
2
mPW1PW91 1.6239
14
1.6252
18
1.5807
13
1.6692
18
1.5828
18
1.5828
18
1.5920
18
1.5846
18
1.5847
18
1.5687
18
  1.5867
11
1.6204
18
1.5809
14
  1.6131
18
1.5776
13
  1.5722
2
1.5741
2
1.5744
2
M06-2X 1.6209
13
1.6180
13
1.6112
21
1.6662
13
1.5793
18
1.5797
13
1.5880
13
1.5817
13
1.5817
13
1.5686
14
  1.5824
11
1.6179
13
1.5767
14
  1.6094
13
1.5753
14
  1.5709
2
1.5727
2
1.5727
2
PBEPBE 1.6540
13
1.6459
18
1.5979
13
1.6960
13
1.6014
18
1.6014
18
1.6134
18
1.6051
18
1.6051
18
1.5869
18
1.5992
6
1.6098
11
1.6388
18
1.5996
18
1.6390
2
1.6376
13
1.6022
14
1.6332
2
1.5934
2
1.5956
2
1.5967
2
PBEPBEultrafine   1.6356
10
    1.5977
16
1.5854
10
1.5945
10
1.5870
10
      1.5947
10
1.6359
11
1.5949
11
  1.6313
11
1.5936
11
  1.5933
2
1.5954
2
1.5964
2
PBE1PBE 1.6276
11
1.5774
11
1.5774
11
1.6697
11
1.5797
16
1.5788
11
1.5872
11
1.5799
11
1.5799
11
1.5643
11
  1.5874
11
1.6175
11
1.5737
11
  1.6089
11
1.5721
11
  1.5727
2
1.5745
2
1.5749
2
HSEh1PBE 1.6297
13
1.6260
18
1.5815
13
1.6746
13
1.5836
18
1.5842
13
1.5930
18
1.5864
13
1.5864
13
1.5697
13
  1.5881
11
1.6228
13
1.5794
18
  1.6155
13
1.5787
13
  1.5733
2
1.5753
2
1.5756
2
TPSSh 1.6132
2
1.6230
10
1.5740
10
1.6646
10
1.6198
21
1.5745
10
1.6252
21
1.5746
10
1.5983
2
1.6445
13
  1.5809
10
1.6113
10
1.6165
21
1.5821
2
1.6034
10
1.5679
10
1.5825
2
1.5807
2
1.5827
2
1.5831
2
wB97X-D 1.6153
10
1.6144
10
1.6148
21
1.6558
10
1.6157
21
1.5673
10
1.6209
21
1.5676
10
1.6169
21
1.5522
10
  1.6207
21
1.6329
21
1.6119
21
1.5401
5
1.5951
10
1.6105
21
1.5400
5
1.5724
2
1.5744
2
1.5744
2
B97D3   1.6796
13
    1.6561
13
      1.6581
13
              1.6531
13
       
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(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.6109
13
1.6215
18
1.5794
18
1.6748
18
1.6194
21
1.5900
18
1.6020
18
1.6150
21
1.5843
18
1.5760
20
  1.5962
18
1.6255
18
1.5823
14
1.5788
8
1.6266
14
1.5835
14
1.5789
8
1.5760
10
1.5808
5
1.5809
2
MP2=FULL 1.6110
13
1.6270
14
1.5792
13
1.6783
13
1.5881
18
1.5889
18
1.6003
18
1.5839
18
1.5839
13
1.5741
16
  1.5901
11
1.6278
14
1.5801
14
1.5722
8
1.6229
13
1.5820
16
1.5701
8
1.5721
10
1.5779
5
1.5780
2
ROMP2 1.6167
10
1.5782
10
1.5782
10
1.6769
10
1.5878
10
1.5878
10
1.5991
10
1.5816
10
1.5816
10
1.5711
10
  1.5941
10
1.6242
10
1.5787
10
  1.6206
10
    1.6125
1
1.5771
2
1.5808
2
MP3         1.5831
18
  1.6161
21
        1.5635
10
1.5997
10
1.5499
10
        1.5631
2
1.5642
2
1.5667
2
MP3=FULL   1.6047
10
1.5596
10
1.6539
10
1.6138
21
1.5643
10
1.6181
21
1.5550
10
1.5550
10
1.5426
10
  1.5626
10
1.5990
10
1.5478
10
  1.5910
10
1.5468
10
  1.5610
2
1.5623
2
1.5642
2
MP4   1.6314
13
    1.5957
14
    1.6238
2
1.5879
13
    1.5952
11
1.6272
11
1.5813
17
  1.6235
11
1.5804
11
  1.5793
2
1.5805
2
1.5854
2
MP4=FULL   1.6281
11
    1.5882
11
      1.5821
11
      1.6261
11
1.5760
11
  1.6223
11
1.5753
11
  1.5769
2
1.5783
2
1.5826
2
B2PLYP 1.6115
10
1.6145
10
1.5672
10
1.6608
10
1.5858
18
1.5702
10
1.5790
10
1.5687
10
1.5687
10
1.5649
13
  1.5768
10
1.6074
10
1.6065
17
  1.6007
10
1.5741
13
  1.5771
2
1.5788
2
1.5808
2
B2PLYP=FULL 1.6116
10
1.6115
10
1.5672
10
1.6609
10
1.5689
10
1.5700
10
1.5763
10
1.5686
10
1.5686
10
1.5537
10
  1.5765
10
1.6072
10
1.5625
10
  1.6004
10
1.5627
10
  1.5764
2
1.5782
2
1.5800
2
B2PLYP=FULLultrafine 1.6116
10
1.6145
10
1.5672
10
1.6609
10
1.5738
11
1.5700
10
1.5786
10
1.5686
10
1.5686
10
1.5537
10
  1.5765
10
1.6071
10
1.5625
10
  1.6004
10
1.5626
10
  1.5763
2
1.5782
2
1.5799
2
Configuration interaction CID   1.6174
13
1.5735
13
1.6686
13
1.5789
18
    1.5747
14
                    1.5621
2
1.5632
2
1.5652
2
CISD   1.6197
13
1.5754
13
1.6710
13
1.5800
18
    1.5735
13
                    1.5640
2
1.5651
2
1.5671
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.6232
18
1.5814
13
1.6818
13
1.5880
18
1.5895
13
1.6023
14
1.5847
14
1.5820
18
1.5729
14
  1.5873
11
1.6290
14
1.5774
14
  1.6209
13
1.5780
14
  1.5710
2
1.5722
2
1.5750
2
QCISD(T)         1.5930
14
    1.5702
11
      1.5910
11
1.6295
13
1.5798
13
  1.6183
11
1.5755
11
  1.5747
2
1.5759
2
1.5796
2
QCISD(T)=FULL         1.5726
10
  1.5801
10
          1.6095
10
1.5581
10
1.5691
2
1.6027
10
1.5577
10
1.5690
2
1.5722
2
1.5737
2
1.5768
2
QCISD(TQ)         1.5924
2
  1.6057
2
          1.6319
2
1.5808
2
1.5722
2
1.6278
2
1.5837
2
1.5732
2
     
QCISD(TQ)=FULL         1.5919
2
  1.6049
2
          1.6311
2
1.5790
2
1.5663
2
1.6271
2
1.5793
2
1.5658
2
     
Coupled Cluster CCD   1.6211
13
1.5763
13
1.6744
13
1.5843
18
1.5850
13
1.5945
13
1.5803
14
1.5779
13
1.5668
13
  1.5823
11
1.6236
14
1.5722
13
  1.6151
13
1.5724
13
  1.5707
5
1.5716
5
1.5701
2
CCSD         1.5862
18
    1.6184
2
  1.5616
13
  1.5850
11
1.6246
13
1.5757
14
1.6093
3
1.6119
11
1.5761
14
1.6077
3
1.5728
5
1.5738
5
1.5724
2
CCSD=FULL         1.5876
14
        1.5576
13
  1.5840
11
1.6186
11
1.5736
14
1.6032
3
1.6109
11
1.5716
14
1.5990
3
1.5697
5
1.5711
5
1.5695
2
CCSD(T)         1.5898
18
1.5765
11
  1.5693
11
    1.6225
1
1.5899
11
1.6285
13
1.5790
13
1.6091
5
1.6232
13
1.5803
13
1.6088
5
1.5772
5
1.5782
5
1.5784
2
CCSD(T)=FULL         1.5895
13
            1.5889
11
1.6225
11
1.5766
13
1.6085
3
1.6220
13
1.5754
13
1.6051
3
1.5741
5
1.5757
5
1.5756
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1.6596
18
1.5717
18
1.6575
18
1.5722
18
1.6319
18
1.6444
18
density functional B1B95 1.6682
5
1.6004
6
       
B3LYP 1.6861
17
1.5964
17
1.6860
17
1.5988
17
1.6569
17
1.6699
17
wB97X-D 1.6683
10
1.5747
10
1.6681
10
1.5774
10
1.6366
10
1.6494
10
Moller Plesset perturbation MP2 1.6974
17
1.6023
17
1.6980
18
1.6066
18
1.6693
18
1.6773
17
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.