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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for F-S


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 1.6880
30
PM3 1.5701
29
PM6 1.5710
47
composite G2 1.6029
46
G3 1.6017
47
G3B3 1.6411
45
G3MP2 1.5845
3
G4 1.5809
35
CBS-Q 1.6118
41

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 1.8082
45
1.6748
47
1.6057
47
1.7126
47
1.6030
47
1.5938
47
1.6016
40
1.5928
47
1.5928
47
1.5699
47
1.5442
14
1.5942
47
1.6133
47
1.5750
47
1.6013
24
1.6110
47
1.5767
45
1.5792
20
1.6051
4
1.5511
27
1.5487
12
1.5841
4
1.5682
1
ROHF 1.6134
2
1.7669
15
1.6865
15
1.7642
15
1.6373
16
1.6458
15
1.6575
15
1.6512
15
1.6512
15
1.4816
2
  1.6781
13
1.6688
15
1.6319
15
1.6273
15
1.6697
15
1.6349
15
1.5912
13
  1.5837
4
1.5683
1
1.5843
4
1.5689
1
density functional LSDA 1.7391
47
1.6468
47
1.6170
47
1.7598
47
1.6239
47
1.6239
47
1.6387
47
1.6361
47
1.6361
47
1.6001
47
  1.6717
22
1.6465
47
1.6175
47
1.5659
4
1.6528
47
1.6271
30
1.5646
4
1.6523
4
1.6042
15
1.6002
12
1.6245
4
1.5982
1
SVWN   1.7027
42
    1.6181
41
1.6299
20
1.6317
42
1.6430
20
1.6430
20
1.6055
20
  1.6493
30
1.6538
20
1.6254
20
  1.6614
20
1.6280
20
  1.6523
4
1.6042
15
1.6002
12
1.6245
4
1.5982
1
BLYP 1.7835
45
1.7563
47
1.6648
47
1.8091
47
1.6542
47
1.6720
47
1.6928
47
1.6883
47
1.6883
47
1.6474
47
  1.7042
20
1.6956
47
1.6676
47
  1.6587
8
    1.7022
4
1.6508
15
1.6487
12
1.6688
4
1.6403
1
B1B95 1.7351
45
1.6365
45
1.6146
45
1.7523
45
1.6204
47
1.6216
45
1.6334
45
1.6305
45
1.6305
45
1.5998
45
  1.6651
22
1.6440
45
1.6109
45
1.5479
5
1.6506
43
1.6170
39
1.5469
5
1.6445
4
1.5950
15
1.5897
12
1.6159
4
1.5942
1
B3LYP 1.7497
45
1.7163
47
1.6343
47
1.7695
47
1.6404
47
1.6404
47
1.6551
47
1.6514
47
1.6597
40
1.6160
47
1.5814
8
1.6574
47
1.6626
47
1.6317
47
1.6615
22
1.6687
46
1.6336
47
1.6377
20
1.6642
4
1.6058
27
1.6106
12
1.6354
4
1.6121
1
B3LYPultrafine   1.7034
1
    1.6410
43
1.6287
1
1.6329
4
1.6377
1
      1.6227
6
1.7011
20
1.6573
27
  1.7085
20
1.6213
46
    1.6070
11
1.5952
8
1.6354
4
1.6121
1
B3PW91 1.7470
38
1.7095
47
1.6259
47
1.7550
45
1.6317
47
1.6317
47
1.6440
47
1.6412
47
1.6492
40
1.6088
47
  1.6782
22
1.6535
47
1.6217
47
  1.6154
8
1.5737
4
  1.6558
4
1.6060
15
1.6012
12
1.6263
4
1.6027
1
mPW1PW91 1.7391
38
1.7007
47
1.6195
46
1.7537
45
1.6246
47
1.6246
47
1.6365
47
1.6331
47
1.6331
47
1.6020
47
  1.6692
22
1.6463
47
1.6152
46
  1.6571
32
1.6388
25
  1.6478
4
1.5987
15
1.5937
12
1.6195
4
1.5968
1
M06-2X 1.7385
22
1.7176
22
1.6208
47
1.7579
22
1.6171
44
1.6416
22
1.6552
22
1.6530
22
1.6517
22
1.6179
24
  1.6589
22
1.6649
22
1.6329
24
  1.6675
22
1.6346
24
  1.6362
4
1.5933
15
1.5881
12
1.6146
4
1.5947
1
PBEPBE 1.7718
38
1.7452
47
1.6557
40
1.7892
38
1.6545
47
1.6545
47
1.6727
47
1.6694
47
1.6694
47
1.6328
47
1.6120
12
1.7090
22
1.6777
47
1.6490
47
1.5802
5
1.7038
26
1.6573
34
1.5792
5
1.6852
4
1.6342
15
1.6311
12
1.6525
4
1.6250
1
PBEPBEultrafine   1.7197
1
    1.6642
33
1.6408
1
1.6531
1
1.6515
1
      1.6411
6
1.7131
20
1.6873
20
  1.7232
20
1.7072
15
    1.6250
11
1.6137
8
1.6523
4
1.6250
1
PBE1PBE 1.7651
20
1.6487
20
1.6487
20
1.7815
20
1.6256
45
1.6562
20
1.6733
20
1.6695
20
1.6695
20
1.6348
20
  1.6767
20
1.6808
20
1.6508
20
  1.6858
20
1.6534
20
    1.5914
11
1.5798
8
1.6189
4
1.5965
1
HSEh1PBE 1.7652
22
1.7055
43
1.6407
22
1.7807
22
1.6290
43
1.6509
22
1.6422
43
1.6636
22
1.6636
22
1.6283
22
  1.6710
22
1.6755
22
1.6199
43
  1.6804
22
1.6471
22
  1.6496
4
1.6003
15
1.5956
12
1.6210
4
1.5988
1
TPSSh   1.6885
6
1.6022
6
1.7465
6
1.6347
47
1.6112
6
1.6406
47
1.6176
6
  1.6185
47
  1.6204
6
1.6290
6
1.6260
47
  1.6317
6
1.6012
6
    1.5888
6
1.5901
6
1.6091
1
1.6108
1
wB97X-D     1.6331
55
  1.6351
55
      1.6390
55
        1.6269
55
    1.6279
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 1.7399
41
1.6971
47
1.6207
47
1.7607
45
1.6395
55
1.6313
47
1.6487
47
1.6253
47
1.6318
47
1.6028
46
  1.6406
47
1.6525
47
1.6121
46
1.7038
10
1.6654
43
1.6231
37
1.6744
8
1.6625
4
1.5910
27
1.5981
12
1.6189
4
1.6046
1
MP2=FULL 1.7260
35
1.6971
46
1.6203
46
1.7580
41
1.6260
47
1.6285
47
1.6464
47
1.6324
47
1.6400
38
1.6028
40
  1.6701
22
1.6510
46
1.6086
46
1.7009
10
1.6807
29
1.6219
27
1.6711
8
1.6618
4
1.5888
27
1.5945
12
1.6173
4
1.6025
1
ROMP2 1.7620
13
1.6784
15
1.6672
15
1.8056
15
1.6705
15
1.6705
15
1.6964
15
1.6809
15
1.6809
15
1.6451
15
  1.7726
8
1.6985
15
1.6572
15
1.5087
2
1.7087
15
1.5189
2
1.5093
2
  1.6191
4
1.6037
1
1.6195
4
1.6040
1
MP3         1.6234
47
  1.6229
47
        1.5949
6
1.6148
6
1.5725
6
        1.6478
4
1.5836
15
1.5793
12
1.6052
4
1.5929
1
MP3=FULL         1.6204
47
  1.6274
47
        1.5940
6
1.6138
6
1.5707
6
          1.5618
6
1.5627
6
1.5881
1
1.5909
1
MP4 1.7643
4
1.7091
46
    1.6444
40
    1.6397
1
1.6508
38
1.6074
4
  1.6898
20
1.6919
20
1.6339
28
  1.7302
15
1.6847
15
  1.6713
4
1.6068
15
1.6061
12
1.6285
4
1.6157
1
MP4=FULL   1.7373
20
    1.6643
20
      1.6769
20
      1.6711
18
1.6516
20
  1.7073
20
1.6588
20
    1.5966
11
1.5862
8
1.6270
4
1.6134
1
B2PLYP 1.7102
6
1.6783
6
1.5970
6
1.7457
6
1.6071
30
1.6083
6
1.6318
8
1.6110
6
1.6242
8
1.5763
10
  1.6156
6
1.6254
6
1.5913
33
  1.6304
6
1.5879
10
  1.6533
2
1.5915
8
1.5946
8
1.6055
1
1.6092
1
B2PLYP=FULL 1.7101
6
1.6711
8
1.5968
6
1.7455
6
1.6078
8
1.6075
6
1.6168
8
1.6109
6
1.6109
6
1.5798
6
  1.6153
6
1.6251
6
1.5924
6
  1.6296
6
1.5950
6
    1.5822
6
1.5841
6
1.6050
1
1.6086
1
B2PLYP=FULLultrafine         1.6187
7
                                   
Configuration interaction CID 1.7378
4
1.6855
40
1.6088
46
1.7369
46
1.6104
47
    1.6071
46
1.5996
4
1.5748
4
                  1.5634
11
1.5512
8
1.5949
4
1.5867
1
CISD 1.7384
4
1.6889
40
1.6175
40
1.7464
40
1.6115
47
    1.6085
46
1.6006
4
1.5754
4
                  1.5642
11
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
1.7049
47
1.6255
46
1.7739
46
1.6310
46
1.6316
46
1.6530
40
1.6318
46
1.6281
41
1.6069
36
  1.6666
22
1.6519
46
1.6159
33
  1.6864
22
1.6354
24
  1.6557
4
1.5912
15
1.5870
12
1.6153
4
1.6029
1
QCISD(T)         1.6424
40
    1.6395
1
      1.6748
22
1.6714
27
1.6258
24
  1.6794
27
1.6333
27
    1.5928
11
1.5825
8
1.6230
4
1.6106
1
QCISD(T)=FULL         1.6358
1
  1.6483
1
          1.6586
1
1.6110
1
1.6037
1
1.6618
1
1.6129
1
1.6044
1
         
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
1.6916
46
1.6183
46
1.7541
46
1.6222
47
1.6255
46
1.6447
40
1.6245
46
1.6302
34
1.6014
34
  1.6590
22
1.6449
46
1.6099
33
  1.6627
27
1.6170
27
  1.6478
4
1.5853
15
1.5809
12
1.6075
4
1.5958
1
CCSD         1.6337
40
    1.6301
1
  1.5628
4
  1.6499
18
1.6576
22
1.6091
24
1.7240
8
1.6905
20
1.6474
19
1.6856
6
  1.5836
13
1.5761
10
1.6117
4
1.5993
1
CCSD=FULL         1.6441
26
        1.5590
4
  1.6713
20
1.6807
22
1.6232
26
1.7831
5
1.7010
17
1.6339
21
1.7464
3
  1.5812
13
1.5726
10
1.5936
1
1.5962
1
CCSD(T)         1.6406
41
1.6370
1
  1.6377
1
    1.6123
1
1.6881
17
1.6700
33
1.6247
33
1.7070
9
1.6778
33
1.6297
29
1.6991
4
  1.5914
11
1.5811
8
1.6211
4
1.6088
1
CCSD(T)=FULL         1.6592
23
            1.6871
17
1.7009
17
1.6368
22
1.7041
9
1.6889
22
1.6726
15
1.6954
4
1.6639
4
1.5963
15
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 1.8259
49
1.6025
47
1.8256
44
1.6029
47
1.7969
45
1.7936
45
density functional B1B95 1.7658
14
1.6170
14
       
B3LYP 1.7980
45
1.6572
47
1.7940
45
1.6586
47
1.7860
46
1.7808
47
Moller Plesset perturbation MP2 1.8170
44
1.6536
47
1.8091
47
1.6536
47
1.7895
47
1.7894
47
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.