return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

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

average calculated bond lengths (Å)
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF 1.9300
1
1.9112
1
  1.9247
1
density functional LSDA 1.9861
1
1.9308
1
  1.9509
1
BLYP 2.0384
1
1.9738
1
  1.9996
1
B1B95 1.9791
1
1.9343
1
  1.9519
1
B3LYP 2.0007
1
1.9506
1
  1.9708
1
B3LYPultrafine 2.0008
1
1.9495
1
  1.9739
1
B3PW91 1.9912
1
1.9432
1
  1.9616
1
mPW1PW91 1.9826
1
1.9376
1
  1.9552
1
M06-2X 1.9698
1
1.9312
1
  1.9544
1
PBEPBE 2.0208
1
1.9601
1
  1.9837
1
PBEPBEultrafine 2.0215
1
1.9588
1
  1.9875
1
PBE1PBE 1.9820
1
1.9369
1
  1.9546
1
HSEh1PBE 1.9853
1
1.9395
1
  1.9577
1
wB97X-D   1.9395
1
   
B97D3 2.0234
1
     
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 1.9867
1
1.9497
1
1.9367
1
1.9731
1
MP2=FULL 1.9861
1
1.9495
1
  1.9686
1
MP4 1.9986
1
1.9589
1
  1.9798
1
Configuration interaction CID 1.9783
1
1.9413
1
  1.9490
1
CISD 1.9846
1
1.9447
1
  1.9517
1
3-21G 3-21G* 6-31G* 6-311G*
Quadratic configuration interaction QCISD 1.9965
1
1.9557
1
  1.9704
1
QCISD(T) 2.0040
1
1.9616
1
  1.9785
1
Coupled Cluster CCD 1.9865
1
1.9487
1
  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
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
hartree fock HF 1.9634
1
  1.9611
1
  1.9489
1
1.9647
1
density functional LSDA 2.0204
1
  2.0183
1
  2.0058
1
2.0184
1
BLYP 2.0519
1
  2.0498
1
     
B1B95 2.0054
1
  2.0036
1
  1.9967
1
2.0091
1
B3LYP 2.0204
1
  2.0184
1
  2.0085
1
2.0222
1
B3LYPultrafine 2.0189
1
  2.0169
1
  2.0071
1
2.0220
1
B3PW91 2.0146
1
  2.0128
1
  2.0035
1
2.0164
1
mPW1PW91 2.0073
1
  2.0052
1
  1.9968
1
2.0094
1
M06-2X 1.9867
1
  1.9858
1
  1.9801
1
1.9948
1
PBEPBE 2.0402
1
  2.0377
1
  2.0317
1
2.0435
1
PBEPBEultrafine 2.0386
1
  2.0361
1
  2.0301
1
2.0435
1
PBE1PBE 2.0069
1
  2.0048
1
  1.9968
1
2.0097
1
HSEh1PBE 2.0087
1
  2.0065
1
  1.9990
1
2.0114
1
Moller Plesset perturbation MP2 2.0291
1
  2.0249
1
  2.0144
1
2.0298
1
MP2=FULL 2.0291
1
  2.0249
1
  2.0143
1
2.0297
1
MP4 2.0439
1
  2.0383
1
  2.0246
1
2.0407
1
Configuration interaction CID 2.0181
1
  2.0111
1
  1.9998
1
2.0154
1
CISD 2.0263
1
  2.0182
1
  2.0067
1
2.0224
1
Quadratic configuration interaction QCISD 2.0383
1
  2.0306
1
  2.0188
1
2.0347
1
QCISD(T) 2.0406
1
  2.0341
1
  2.0218
1
2.0378
1
Coupled Cluster CCD 2.0246
1
  2.0184
1
  2.0072
1
2.0228
1
CCSD 2.0344
1
  2.0269
1
  2.0156
1
2.0315
1
CCSD(T) 2.0408
1
  2.0341
1
  2.0220
1
2.0380
1
CCSD(T)=FULL 2.0408
1
  2.0341
1
  2.0219
1
2.0379
1
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.