National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for F-P


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 1.5572
18
PM3 1.5835
18
PM6 1.5608
30
composite G2 1.5852
27
G3 1.5793
30
G3B3 1.6081
30
G4 1.5891
30
CBS-Q 1.5900
25
molecular mechanics DREIDING 1.4910
5

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 aug-cc-pV(T+d)Z
hartree fock HF 1.7567
29
1.6175
30
1.5751
30
1.6740
30
1.5786
30
1.5786
30
1.6004
19
1.5744
30
1.5737
29
1.5596
30
1.5290
12
1.5763
30
1.6030
30
1.5633
30
1.5444
6
1.5958
30
1.5629
29
1.5424
6
1.5468
17
1.5897
6
ROHF   1.6462
6
1.6073
6
1.7151
6
1.6219
8
1.6110
7
1.6133
7
1.6092
7
1.6117
6
    1.6074
6
1.6318
7
1.5958
7
  1.6234
6
1.5999
6
  1.5885
6
1.5897
6
density functional LSDA 1.6885
30
1.6075
29
1.5845
29
1.7021
30
1.5950
30
1.5945
29
1.6046
29
1.5975
30
1.5965
29
1.5743
29
  1.6129
15
1.6206
29
1.5884
29
1.6033
2
1.6218
29
1.6026
12
1.6799
1
1.6135
6
1.6160
6
SVWN   1.6449
30
    1.5932
27
1.6077
15
1.6049
30
1.6103
15
1.6107
15
1.5885
15
  1.5922
15
1.6319
15
1.6032
15
  1.6335
15
1.6070
15
  1.6135
6
1.6160
6
BLYP 1.7218
29
1.6787
30
1.6157
19
1.7386
30
1.6255
24
1.6280
30
1.6358
24
1.6438
25
1.6368
29
1.6007
23
  1.6537
9
1.6491
24
1.6173
24
  1.6312
14
1.5902
3
  1.6501
6
1.6535
6
B1B95 1.6799
29
1.6103
29
1.5885
29
1.6990
29
1.5979
29
1.5988
29
1.6058
29
1.5997
29
1.5997
29
1.5809
29
  1.6215
15
1.6235
29
1.5892
29
1.5991
3
1.6231
28
1.6085
24
1.5948
3
1.6124
6
1.6143
6
B3LYP 1.6916
29
1.6544
30
1.6001
30
1.7123
30
1.6105
30
1.6105
30
1.6200
30
1.6131
30
1.6328
18
1.5906
30
1.5627
11
1.6193
30
1.6354
30
1.6030
30
1.6117
3
1.6503
22
1.6066
29
1.6077
3
1.5838
17
1.6283
6
B3LYPultrafine   1.6646
15
    1.6102
29
1.6301
15
1.6393
15
1.6337
15
      1.6383
15
1.6516
15
1.6006
26
  1.6525
15
1.6003
30
  1.6259
6
1.6283
6
B3PW91 1.7007
18
1.6525
30
1.5976
30
1.7092
30
1.6070
30
1.6070
30
1.6210
25
1.6081
30
1.6275
18
1.5878
30
  1.6321
15
1.6316
30
1.5980
30
  1.6193
20
1.6280
12
  1.6215
6
1.6234
6
mPW1PW91 1.6935
18
1.6469
30
1.6094
18
1.7027
29
1.6022
30
1.6022
30
1.6095
30
1.6028
30
1.6024
29
1.5830
29
  1.6264
15
1.6268
30
1.6070
22
  1.6223
26
1.6141
15
  1.6165
6
1.6184
6
M06-2X 1.6783
15
1.6452
15
1.6028
30
1.7031
15
1.5964
30
1.6153
15
1.6209
15
1.6167
15
1.6166
15
1.6103
18
  1.6184
15
1.6357
15
1.6178
18
  1.6334
15
1.6190
18
  1.6117
6
1.6135
6
PBEPBE 1.7267
18
1.6713
29
1.6219
18
1.7461
18
1.6200
29
1.6200
29
1.6307
29
1.6223
29
1.6197
29
1.6009
29
1.5790
11
1.6489
15
1.6458
26
1.6145
29
1.6261
3
1.6620
16
1.6239
13
1.6218
3
1.6418
6
1.6448
6
PBEPBEultrafine   1.6814
15
    1.6182
26
1.6316
9
1.6473
15
1.6393
15
      1.6467
15
1.6587
15
1.6308
15
  1.6619
15
1.6291
9
  1.6418
6
1.6448
6
PBE1PBE 1.7003
15
1.6076
15
1.6076
15
1.7168
15
1.6022
30
1.6212
15
1.6283
15
1.6227
15
1.6227
15
1.6028
15
  1.6265
15
1.6426
15
1.6128
15
  1.6415
15
1.6142
15
  1.6166
6
1.6186
6
HSEh1PBE 1.7015
15
1.6463
29
1.6086
15
1.7179
15
1.6030
29
1.6222
15
1.6099
29
1.6241
15
1.6240
15
1.6035
15
  1.6280
15
1.6436
15
1.5940
29
  1.6427
15
1.6155
15
  1.6176
6
1.6196
6
TPSSh 1.7358
6
1.6670
15
1.6158
15
1.7280
15
1.6191
30
1.6301
15
1.6258
30
1.6325
15
1.6530
6
1.6100
27
  1.6364
15
1.6513
15
1.6124
30
  1.6511
15
1.6237
15
  1.6258
6
1.6279
6
wB97X-D 1.7207
6
1.6792
6
1.6093
28
1.7395
6
1.6170
28
1.6425
6
1.6224
28
1.6465
6
1.6183
28
1.6247
6
  1.6213
28
1.6255
28
1.6107
28
  1.6585
6
1.6113
28
     
B97D3   1.6585
22
    1.6235
22
      1.6247
22
              1.6193
22
     
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 aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 1.6660
18
1.6446
30
1.5961
30
1.7122
30
1.6170
31
1.6098
30
1.6195
30
1.6112
31
1.6010
29
1.6034
25
  1.6095
30
1.6320
30
1.6102
25
1.6017
4
1.6492
22
1.6130
24
1.6030
3
1.5768
18
1.6203
6
MP2=FULL 1.6657
18
1.6557
22
1.6118
18
1.7257
18
1.6153
30
1.6128
25
1.6229
25
1.6010
30
1.6194
18
1.6083
21
  1.6243
15
1.6437
22
1.6077
24
1.5752
7
1.6445
20
1.6181
19
1.5650
5
1.5733
18
1.6138
6
ROMP2 1.6971
6
1.6325
6
1.6325
6
1.7552
6
1.6498
6
1.6498
6
1.6580
6
1.6464
6
1.6464
6
1.6254
6
  1.6476
6
1.6680
6
1.6326
6
  1.6685
6
       
MP3         1.6018
29
  1.6139
30
        1.6139
15
1.6390
15
1.5997
15
        1.6053
6
1.6083
6
MP3=FULL   1.6509
9
1.6028
9
1.7164
9
1.6085
30
1.6119
9
1.6065
27
1.6052
9
1.6050
9
1.5835
9
  1.6127
15
1.6377
15
1.5967
15
  1.6293
9
1.5403
3
  1.6018
6
1.6024
6
MP4   1.6635
18
    1.6271
22
    1.6236
1
1.6248
18
    1.6294
15
1.6506
15
1.6009
15
  1.6543
15
1.5606
3
  1.6174
6
1.6227
6
MP4=FULL   1.6568
15
    1.6274
15
      1.6234
15
      1.6492
15
1.5981
9
  1.6511
15
1.5556
3
  1.6139
6
1.6165
6
B2PLYP 1.6936
15
1.6581
15
1.6116
15
1.7250
15
1.6162
30
1.6270
15
1.6364
15
1.6272
15
1.6272
15
1.6173
18
  1.6320
15
1.6481
15
1.6079
30
  1.6496
15
1.6291
18
  1.6198
6
1.6231
6
B2PLYP=FULL 1.6936
15
1.6579
15
1.6113
15
1.7247
15
1.6260
15
1.6260
15
1.6354
15
1.6270
15
1.6270
15
1.6048
15
  1.6316
15
1.6477
15
1.6158
15
  1.6487
15
1.6177
15
  1.6187
6
1.6212
6
B2PLYP=FULLultrafine 1.6957
9
1.6616
9
1.6091
9
1.7290
9
1.5962
20
1.6214
9
1.6294
9
1.6231
9
1.6230
9
1.5995
9
  1.6265
9
1.6440
9
1.6091
9
  1.6436
9
1.6108
9
     
Configuration interaction CID   1.6462
18
1.6024
18
1.7079
18
1.5991
25
    1.6017
19
                    1.5927
6
1.5943
6
CISD   1.6480
18
1.6038
18
1.7099
18
1.6000
25
    1.6024
18
                    1.5930
6
1.5946
6
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 aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.6389
30
1.6139
18
1.7306
18
1.6234
27
1.6271
18
1.6359
19
1.6142
22
1.5994
30
1.6114
21
  1.6214
15
1.6489
19
1.6155
21
  1.6456
15
1.6193
18
  1.6096
6
1.6130
6
QCISD(T)         1.6298
19
    1.6202
10
      1.6268
15
1.6524
18
1.6112
18
  1.6541
18
1.5852
6
  1.6139
6
 
QCISD(T)=FULL         1.6258
15
  1.6347
15
          1.6481
15
1.5945
9
  1.6373
9
1.6186
6
     
Coupled Cluster CCD   1.6540
18
1.6092
18
1.7202
18
1.6128
30
1.6224
18
1.6296
18
1.6133
19
1.6132
18
1.5970
18
  1.6162
15
1.6430
18
1.6017
18
  1.6425
18
1.6034
18
  1.6070
6
1.6099
6
CCSD         1.6229
25
    1.6166
1
  1.6126
12
  1.6196
15
1.6440
15
1.6152
18
  1.6436
15
1.6106
6
  1.6085
6
 
CCSD=FULL         1.6305
18
        1.6081
12
  1.6183
15
1.6426
15
1.6124
18
  1.6406
15
1.6097
12
  1.6050
6
1.6057
6
CCSD(T)         1.5880
23
1.5890
4
  1.6191
10
      1.6258
15
1.6515
18
1.6103
18
1.5942
1
1.6530
18
1.5840
6
  1.6133
6
 
CCSD(T)=FULL         1.6249
16
            1.6371
12
1.6348
9
1.5939
9
1.5914
1
1.6472
15
    1.6098
6
 
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 aug-cc-pV(T+d)Z

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 1.7896
30
1.5918
30
1.8014
30
1.5914
30
1.7994
30
1.7884
30
density functional B1B95 1.7023
11
1.5943
12
       
B3LYP 1.7407
30
1.6299
30
1.7380
30
1.6313
30
1.7229
30
1.7153
30
wB97X-D 1.7657
6
1.6630
6
1.7625
6
1.6630
6
1.7542
6
1.7457
6
Moller Plesset perturbation MP2 1.7489
30
1.6306
30
1.7444
30
1.6309
30
1.7283
30
1.7197
30
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.