National Institute of Standards and Technology
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-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 1.5483
9
PM3 1.5666
9
PM6 1.5543
21
composite G2 1.5807
18
G3 1.5728
21
G3B3 1.6020
21
G4 1.5810
21
CBS-Q 1.5851
16
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 1.6236
20
1.6122
21
1.5701
21
1.6658
21
1.5730
21
1.5730
21
1.6071
10
1.5683
21
1.5670
20
1.5542
21
1.5290
12
1.5717
21
1.5985
21
1.5583
21
1.5722
3
1.5918
21
1.5569
20
1.5683
3
1.5468
17
1.5897
6
ROHF         1.6467
2
1.5950
1
1.6055
1
1.5946
1
        1.6281
1
1.5775
1
        1.5885
6
1.5897
6
density functional LSDA 1.6802
21
1.6187
21
1.5827
21
1.6959
21
1.5938
21
1.5939
21
1.6042
21
1.5961
21
1.5961
21
1.5737
21
  1.6350
6
1.6201
21
1.5881
21
1.6033
2
1.6221
21
1.6172
9
1.6799
1
1.6135
6
1.6160
6
SVWN   1.6405
21
    1.5902
18
1.6232
6
1.6037
21
1.6273
6
1.6273
6
1.6052
6
  1.5922
15
1.6447
6
1.6218
6
  1.6482
6
1.6239
6
  1.6135
6
1.6160
6
BLYP 1.7129
20
1.6731
21
1.6211
16
1.7306
21
1.6294
21
1.6258
21
1.6394
21
1.6388
16
1.6297
20
1.6048
20
  1.6749
6
1.6523
21
1.6215
21
  1.6311
11
    1.6501
6
1.6535
6
B1B95 1.6712
21
1.6176
21
1.5846
21
1.6929
21
1.5925
21
1.5939
21
1.6019
21
1.5943
21
1.5943
21
1.5761
21
  1.6301
6
1.6197
21
1.5845
21
1.5991
3
1.6205
20
1.6120
15
1.5948
3
1.6124
6
1.6143
6
B3LYP 1.6832
20
1.6487
21
1.5947
21
1.7046
21
1.6042
21
1.6042
21
1.6144
21
1.6060
21
1.6362
9
1.5845
21
1.5627
11
1.6135
21
1.6301
21
1.5973
21
1.6117
3
1.6526
13
1.6015
20
1.6077
3
1.5838
17
1.6283
6
B3LYPultrafine   1.6598
6
    1.6035
20
1.6375
6
1.6487
6
1.6403
6
      1.6465
6
1.6577
6
1.5923
17
  1.6606
6
1.5928
21
  1.6259
6
1.6283
6
B3PW91 1.6935
9
1.6469
21
1.5924
21
1.7016
21
1.6009
21
1.6009
21
1.6175
16
1.6014
21
1.6312
9
1.5819
21
  1.6410
6
1.6266
21
1.5926
21
  1.6054
12
1.6761
3
  1.6215
6
1.6234
6
mPW1PW91 1.6864
9
1.6413
21
1.6135
9
1.6946
20
1.5962
21
1.5962
21
1.6041
21
1.5962
21
1.5953
20
1.5768
20
  1.6353
6
1.6218
21
1.6081
13
  1.6151
17
1.6252
6
  1.6165
6
1.6184
6
M06-2X 1.6778
6
1.6419
6
1.6044
21
1.6990
6
1.5907
21
1.6237
6
1.6306
6
1.6244
6
1.6244
6
1.6281
9
  1.6276
6
1.6428
6
1.6358
9
  1.6417
6
1.6369
9
  1.6117
6
1.6135
6
PBEPBE 1.7189
9
1.6655
20
1.6336
9
1.7439
9
1.6182
20
1.6182
20
1.6294
20
1.6210
20
1.6209
20
1.5993
20
1.5790
11
1.6648
6
1.6449
17
1.6126
20
1.6261
3
1.6759
7
1.6364
10
1.6218
3
1.6418
6
1.6448
6
PBEPBEultrafine   1.6771
6
    1.6142
17
1.6517
6
1.6654
6
1.6564
6
      1.6646
6
1.6727
6
1.6499
6
  1.6781
6
1.6524
6
  1.6418
6
1.6448
6
PBE1PBE 1.7011
6
1.6117
6
1.6117
6
1.7115
6
1.5963
21
1.6289
6
1.6378
6
1.6298
6
1.6298
6
1.6117
6
  1.6355
6
1.6490
6
1.6237
6
  1.6497
6
1.6253
6
  1.6166
6
1.6186
6
HSEh1PBE 1.7023
6
1.6399
20
1.6126
6
1.7125
6
1.5967
20
1.6298
6
1.6039
20
1.6310
6
1.6310
6
1.6122
6
  1.6368
6
1.6498
6
1.5881
20
  1.6508
6
1.6265
6
  1.6176
6
1.6196
6
TPSSh   1.6623
6
1.6197
6
1.7222
6
1.6165
21
1.6377
6
1.6232
21
1.6394
6
  1.6042
21
  1.6453
6
1.6576
6
1.6113
21
  1.6594
6
1.6348
6
  1.6258
6
1.6279
6
wB97X-D     1.6035
22
  1.6100
22
      1.6106
22
        1.6045
22
    1.6049
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 1.6579
9
1.6395
21
1.5909
21
1.7070
21
1.6147
22
1.6043
21
1.6151
21
1.6096
22
1.5958
21
1.6069
16
  1.6053
21
1.6279
21
1.6144
16
1.6017
4
1.6535
13
1.6168
16
1.6030
3
1.5768
18
1.6203
6
MP2=FULL 1.6577
9
1.6554
13
1.6160
9
1.7279
9
1.6136
21
1.6092
16
1.6210
16
1.5953
21
1.6245
9
1.6207
12
  1.6340
6
1.6462
13
1.6127
15
1.5992
4
1.6483
11
1.6342
10
1.5994
2
1.5733
18
1.6138
6
MP3         1.5957
20
  1.6114
21
        1.6230
6
1.6466
6
1.6112
6
        1.6053
6
1.6083
6
MP3=FULL         1.6070
21
  1.6015
18
        1.6217
6
1.6453
6
1.6084
6
        1.6018
6
1.6024
6
MP4   1.6655
9
    1.6275
13
    1.6236
1
1.6294
9
    1.6371
6
1.6567
6
1.6121
12
  1.6625
6
    1.6174
6
1.6227
6
MP4=FULL   1.6507
6
    1.6340
6
      1.6294
6
      1.6553
6
1.6206
6
  1.6594
6
    1.6139
6
1.6165
6
B2PLYP 1.6906
6
1.6527
6
1.6149
6
1.7185
6
1.6135
21
1.6338
6
1.6453
6
1.6330
6
1.6330
6
1.6336
9
  1.6397
6
1.6536
6
1.6070
21
  1.6572
6
1.6456
9
  1.6198
6
1.6231
6
B2PLYP=FULL 1.6905
6
1.6525
6
1.6147
6
1.7182
6
1.6329
6
1.6329
6
1.6443
6
1.6328
6
1.6328
6
1.6126
6
  1.6393
6
1.6533
6
1.6259
6
  1.6563
6
1.6280
6
  1.6187
6
1.6212
6
B2PLYP=FULLultrafine         1.5755
11
                             
Configuration interaction CID   1.6491
9
1.6076
9
1.7099
9
1.5964
16
    1.6074
10
                    1.5927
6
1.5943
6
CISD   1.6515
9
1.6094
9
1.7123
9
1.5975
16
    1.6087
9
                    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   1.6305
21
1.6182
9
1.7287
9
1.6241
18
1.6325
9
1.6428
10
1.6139
13
1.5929
21
1.6238
12
  1.6285
6
1.6552
10
1.6262
13
  1.6529
6
1.6369
9
  1.6073
7
1.6130
6
QCISD(T)         1.6338
10
    1.6225
1
      1.6332
6
1.6584
9
1.6183
9
  1.6613
9
1.6145
3
  1.6139
6
 
QCISD(T)=FULL         1.6317
6
  1.6429
6
          1.6528
6
1.6170
6
  1.6551
6
1.6186
6
     
Coupled Cluster CCD   1.6556
9
1.6135
9
1.7214
9
1.6111
21
1.6283
9
1.6375
9
1.6178
10
1.6184
9
1.6038
9
  1.6253
6
1.6503
9
1.6097
9
  1.6509
9
1.6107
9
  1.6070
6
1.6099
6
CCSD         1.6244
16
    1.6166
1
  1.6706
3
  1.6272
6
1.6499
6
1.6334
9
  1.6513
6
1.6724
3
  1.6085
6
 
CCSD=FULL         1.6441
9
        1.6687
3
  1.6259
6
1.6486
6
1.6312
9
  1.6484
6
1.6316
9
  1.6050
6
1.6057
6
CCSD(T)         1.5645
14
1.6263
1
  1.6216
1
      1.6325
6
1.6575
9
1.6174
9
1.5942
1
1.6602
9
1.6128
3
  1.6133
6
 
CCSD(T)=FULL         1.6297
7
            1.6312
6
1.6524
6
1.6165
6
1.5914
1
1.6543
6
    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 1.6858
21
1.5867
21
1.6834
21
1.5866
21
1.6696
21
1.6633
21
density functional B1B95 1.7065
12
1.5943
12
       
B3LYP 1.7324
21
1.6238
21
1.7300
21
1.6255
21
1.7144
21
1.7065
21
Moller Plesset perturbation MP2 1.7464
21
1.6262
21
1.7418
21
1.6267
21
1.7243
21
1.7154
21
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.