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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for F-Si


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 1.5840
18
G3MP2 1.6045
1
G4 1.5740
20
CBS-Q 1.5705
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
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
1.5543
9
1.5567
3
ROHF   1.6059
12
1.5669
12
1.6476
11
1.5660
12
1.5660
12
1.5711
12
1.5651
12
1.5612
11
    1.5573
9
1.6057
12
1.5560
12
1.5508
6
1.5860
11
1.5499
11
1.5492
6
   
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
  1.5870
9
1.6189
18
1.5789
18
1.6131
2
1.6151
18
1.5751
12
1.6069
2
   
SVWN   1.6231
16
    1.5784
16
1.5764
9
1.5881
16
1.5782
9
1.5782
9
1.5593
9
  1.6131
10
1.6141
9
1.5726
9
  1.6082
9
1.5702
9
     
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
  1.6137
9
1.6415
18
1.6049
18
  1.6278
14
1.5802
8
     
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
  1.5836
9
1.6187
18
1.5773
18
1.6159
2
1.6129
17
1.5745
13
1.6100
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
1.5811
8
1.6242
14
1.6156
18
1.5844
9
1.5830
9
1.5887
3
B3LYPultrafine   1.6141
8
    1.5879
18
1.5663
8
1.5731
8
1.5671
8
      1.5733
8
1.6196
9
1.5823
10
  1.6127
9
1.5840
20
     
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
  1.5886
9
1.6240
18
1.5824
18
  1.6048
14
1.5706
11
     
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
  1.5844
9
1.6204
18
1.5809
14
  1.6150
17
1.5766
11
     
M06-2X 1.6259
11
1.6171
11
1.6112
21
1.6647
11
1.5793
18
1.5790
11
1.5868
11
1.5809
11
1.5809
11
1.5683
12
  1.5800
9
1.6169
11
1.5762
12
  1.6081
11
1.5746
12
     
PBEPBE 1.6540
13
1.6459
18
1.5953
12
1.6928
12
1.6014
18
1.6014
18
1.6134
18
1.6051
18
1.6051
18
1.5869
18
1.5992
6
1.6075
9
1.6388
18
1.5996
18
1.6390
2
1.6364
11
1.6017
12
1.6332
2
1.6313
1
 
PBEPBEultrafine   1.6307
8
    1.5993
15
1.5802
8
1.5878
8
1.5812
8
      1.5884
8
1.6338
9
1.5929
9
  1.6285
9
1.5911
9
     
PBE1PBE 1.6331
9
1.5760
9
1.5760
9
1.6671
9
1.5797
16
1.5768
9
1.5843
9
1.5776
9
1.5776
9
1.5623
9
  1.5851
9
1.6152
9
1.5716
9
  1.6060
9
1.5696
9
     
HSEh1PBE 1.6345
11
1.6260
18
1.5810
11
1.6733
11
1.5836
18
1.5835
11
1.5930
18
1.5855
11
1.5855
11
1.5689
11
  1.5858
9
1.6218
11
1.5794
18
  1.6142
11
1.5777
11
     
TPSSh   1.6180
8
1.5697
8
1.6588
8
1.6198
21
1.5693
8
1.6252
21
1.5686
8
  1.6445
13
  1.5747
8
1.6056
8
1.6165
21
  1.5970
8
1.5620
8
     
wB97X-D 1.6190
8
1.6098
8
1.6148
21
1.6502
8
1.6157
21
1.5620
8
1.5672
8
1.5617
8
1.6169
21
1.5470
8
  1.5663
8
1.5987
8
1.6119
21
1.5178
3
1.5886
8
1.6105
21
1.5177
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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
1.5800
9
1.5832
3
MP2=FULL 1.6110
13
1.6270
14
1.5767
12
1.6749
12
1.5881
18
1.5889
18
1.6003
18
1.5839
18
1.5839
13
1.5720
15
  1.5877
9
1.6278
14
1.5770
13
1.5722
8
1.6257
12
1.5817
14
1.5648
7
1.5760
9
1.5799
3
ROMP2 1.6162
9
1.5748
9
1.5748
9
1.6721
9
1.5834
9
1.5834
9
1.5934
9
1.5768
9
1.5768
9
1.5667
9
  1.5888
9
1.6195
9
1.5739
9
  1.6149
9
       
MP3         1.5831
18
  1.6161
21
        1.5574
8
1.5938
8
1.5444
8
           
MP3=FULL   1.6002
8
1.5558
8
1.6480
8
1.6138
21
1.5590
8
1.6181
21
1.5494
8
1.5494
8
1.5373
8
  1.5563
8
1.5929
8
1.5422
8
  1.5842
8
1.5410
8
     
MP4   1.6285
12
    1.5957
14
    1.6238
2
1.5844
12
    1.5926
9
1.6245
9
1.5813
17
  1.6200
9
1.5775
9
     
MP4=FULL   1.6250
9
    1.5857
9
      1.5797
9
      1.6234
9
1.5737
9
  1.6187
9
1.5724
9
     
B2PLYP 1.6142
8
1.6093
8
1.5630
8
1.6546
8
1.5858
18
1.5648
8
1.5804
9
1.5628
8
1.5628
8
1.5628
11
  1.5703
8
1.6014
8
1.6065
17
  1.5937
8
1.5714
11
     
B2PLYP=FULL 1.6143
8
1.6139
9
1.5630
8
1.6546
8
1.5709
9
1.5646
8
1.5786
9
1.5627
8
1.5627
8
1.5483
8
  1.5700
8
1.6011
8
1.5565
8
  1.5934
8
1.5564
8
     
B2PLYP=FULLultrafine 1.6143
8
1.6094
8
1.5630
8
1.6547
8
1.5699
9
1.5646
8
1.5715
8
1.5627
8
1.5627
8
1.5483
8
  1.5700
8
1.6011
8
1.5565
8
  1.5934
8
1.5564
8
     
Configuration interaction CID   1.6144
12
1.5708
12
1.6648
12
1.5789
18
    1.5747
14
                       
CISD   1.6166
12
1.5727
12
1.6672
12
1.5800
18
    1.5697
12
                       
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
Quadratic configuration interaction QCISD   1.6232
18
1.5787
12
1.6783
12
1.5880
18
1.5862
12
1.6023
14
1.5847
14
1.5820
18
1.5700
13
  1.5849
9
1.6290
14
1.5774
14
  1.6193
11
1.5772
12
  1.6079
1
 
QCISD(T)         1.5930
14
    1.5721
10
      1.5886
9
1.6261
12
1.5764
12
  1.6128
10
1.5705
10
     
QCISD(T)=FULL         1.5669
8
  1.5729
8
          1.6031
8
1.5521
8
  1.5955
8
1.5515
8
     
Coupled Cluster CCD   1.6183
12
1.5738
12
1.6709
12
1.5843
18
1.5818
12
1.5904
12
1.5803
14
1.5744
12
1.5636
12
  1.5802
9
1.6206
13
1.5688
12
  1.6111
12
1.5688
12
  1.5736
3
1.5744
3
CCSD         1.5862
18
    1.6184
2
  1.5595
11
  1.5828
9
1.6237
11
1.5754
12
1.6904
1
1.6090
9
1.5754
12
1.6838
1
1.5755
3
1.5763
3
CCSD=FULL         1.5870
12
        1.5556
11
  1.5817
9
1.6163
9
1.5732
12
1.6837
1
1.6078
9
1.5710
12
1.6728
1
1.5720
3
1.5734
3
CCSD(T)         1.5916
17
1.5782
10
  1.5713
10
    1.6225
1
1.5876
9
1.6285
13
1.5790
13
1.6323
3
1.6232
13
1.5803
13
1.6311
3
1.5796
3
1.5805
3
CCSD(T)=FULL         1.5862
12
            1.5866
9
1.6201
9
1.5759
11
1.6894
1
1.6205
11
1.5743
11
1.6792
1
1.5762
3
1.5777
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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
1.6533
17
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 1.6596
8
1.5689
8
1.6598
8
1.5708
8
1.6311
8
1.6433
8
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.