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Comparison of levels of theory for I-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 PM3 1.8894
1
PM6 1.8780
3

average calculated bond lengths (Å)
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF 1.9773
3
1.9157
4
1.9036
4
  1.9247
1
density functional LSDA   1.9861
1
1.9308
1
  1.9509
1
BLYP 2.1243
3
2.0373
4
1.9696
4
  1.9996
1
B1B95 2.0607
3
1.9377
4
1.9265
4
  1.9519
1
B3LYP 2.0785
3
1.9910
4
1.9431
4
  1.9708
1
B3LYPultrafine   1.9910
4
1.9495
1
  1.9739
1
B3PW91 2.0776
3
1.9822
4
1.9368
4
  1.9616
1
mPW1PW91 2.0670
3
1.9723
4
1.9307
4
  1.9552
1
M06-2X 2.0295
3
1.9522
4
1.9215
4
  1.9544
1
PBEPBE 2.1158
3
2.0192
4
1.9564
4
  1.9837
1
PBEPBEultrafine   2.0193
4
1.9588
1
  1.9875
1
PBE1PBE 2.0660
3
1.9410
4
1.9297
4
  1.9546
1
HSEh1PBE 2.0675
3
1.9749
4
1.9324
4
  1.9577
1
TPSSh 2.0909
3
1.9879
3
1.9383
3
   
wB97X-D 2.0648
3
1.9670
3
1.9322
4
   
B97D3 2.1190
3
2.0198
4
1.9561
3
   
STO-3G 3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 2.0709
3
1.9660
4
1.9372
4
1.9367
1
1.9731
1
MP2=FULL 2.0540
4
1.9654
4
1.9369
4
  1.9686
1
MP4   1.9986
1
1.9589
1
  1.9798
1
B2PLYP 2.0743
3
1.9796
4
1.9393
4
  1.9696
1
B2PLYP=FULL 2.0743
3
1.9794
4
1.9360
3
   
B2PLYP=FULLultrafine 2.0743
3
1.9749
3
1.9360
3
   
Configuration interaction CID   1.9474
4
1.9250
4
  1.9490
1
CISD   1.9507
4
1.9269
4
  1.9517
1
STO-3G 3-21G 3-21G* 6-31G* 6-311G*
Quadratic configuration interaction QCISD   1.9676
4
1.9401
4
  1.9704
1
QCISD(T)   2.0040
1
1.9616
1
  1.9785
1
Coupled Cluster CCD   1.9591
4
1.9337
4
  1.9618
1
CCSD   1.9959
1
1.9546
1
  1.9681
1
CCSD(T)   2.0045
1
1.9616
1
  1.9786
1
CCSD(T)=FULL   2.0037
1
1.9612
1
  1.9789
1
STO-3G 3-21G 3-21G* 6-31G* 6-311G*

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.9651
4
  1.9631
4
  1.9480
4
1.9655
4
1.8816
4
  1.8678
4
ROHF             1.8818
1
  1.8675
1
density functional LSDA 2.0204
1
  2.0183
1
  2.0058
1
2.0184
1
1.9243
4
  1.9053
1
BLYP 2.0519
1
  2.0498
1
      1.9751
4
  1.9643
4
B1B95 2.0054
1
  2.0036
1
  1.9967
1
2.0091
1
1.9181
4
  1.9059
4
B3LYP 2.0263
4
  2.0243
4
  2.0114
4
2.0289
4
1.9398
4
  1.9281
4
B3LYPultrafine 2.0189
1
  2.0169
1
  2.0071
1
2.0220
1
1.9398
4
  1.9281
4
B3PW91 2.0146
1
  2.0128
1
  2.0035
1
2.0164
1
1.9291
4
  1.9167
4
mPW1PW91 2.0073
1
  2.0052
1
  1.9968
1
2.0094
1
1.9214
4
  1.9088
4
M06-2X 1.9867
1
  1.9858
1
  1.9801
1
1.9948
1
1.9125
4
  1.9000
4
PBEPBE 2.0402
1
  2.0377
1
  2.0317
1
2.0435
1
1.9564
4
  1.9449
4
PBEPBEultrafine 2.0386
1
  2.0361
1
  2.0301
1
2.0435
1
1.9564
4
  1.9449
4
PBE1PBE 2.0069
1
  2.0048
1
  1.9968
1
2.0097
1
1.9204
4
  1.9081
4
HSEh1PBE 2.0087
1
  2.0065
1
  1.9990
1
2.0114
1
1.9240
4
  1.9118
4
TPSSh             1.9345
4
  1.9221
4
wB97X-D 2.0100
3
  2.0088
3
  1.9945
3
2.0113
3
1.9232
4
  1.9110
4
B97D3             1.9561
4
  1.9435
4
Moller Plesset perturbation MP2 2.0322
4
  2.0272
4
  2.0131
4
2.0308
4
1.9185
4
  1.9074
4
MP2=FULL 2.0291
1
  2.0249
1
  2.0143
1
2.0297
1
1.9164
4
  1.9057
4
ROMP2             1.9187
1
  1.9066
1
MP3             1.9027
3
  1.8933
1
MP3=FULL             1.9024
4
  1.8914
1
MP4 2.0439
1
  2.0383
1
  2.0246
1
2.0407
1
1.9276
4
  1.9180
1
MP4=FULL             1.9256
4
  1.9156
1
B2PLYP 2.0224
1
  2.0198
1
  2.0091
1
2.0239
1
1.9311
4
  1.9199
4
B2PLYP=FULL             1.9306
4
  1.9195
4
B2PLYP=FULLultrafine             1.9306
4
  1.9195
4
Configuration interaction CID 2.0181
1
  2.0111
1
  1.9998
1
2.0154
1
1.8920
4
  1.8761
4
CISD 2.0263
1
  2.0182
1
  2.0067
1
2.0224
1
1.8932
4
  1.8769
4
Quadratic configuration interaction QCISD 2.0383
1
  2.0306
1
  2.0188
1
2.0347
1
1.9124
4
  1.8997
4
QCISD(T) 2.0406
1
  2.0341
1
  2.0218
1
2.0378
1
1.9209
4
  1.9082
4
QCISD(T)=FULL             1.9189
4
  1.9063
4
Coupled Cluster CCD 2.0246
1
  2.0184
1
  2.0072
1
2.0228
1
1.9061
4
  1.8926
4
CCSD 2.0344
1
  2.0269
1
  2.0156
1
2.0315
1
1.9099
4
  1.8966
4
CCSD=FULL             1.9081
4
  1.8945
4
CCSD(T) 2.0408
1
  2.0341
1
  2.0220
1
2.0380
1
1.9197
4
  1.9069
4
CCSD(T)=FULL 2.0408
1
  2.0341
1
  2.0219
1
2.0379
1
1.9177
4
  1.9050
4
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.