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Comparison of levels of theory for Li-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 AM1 1.6169
1
PM3 1.8141
1
PM6 2.0874
3
composite G2 1.5550
1
G3 1.5550
1
G3B3 1.5474
1
G3MP2 1.5550
1
G4 1.7337
3
CBS-Q 1.5651
1

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
hartree fock HF 1.4070
1
1.5203
1
1.5203
1
1.5713
1
1.7358
3
1.5550
1
1.5747
1
1.5590
1
1.5590
1
1.5650
1
1.5628
1
1.7952
3
1.6587
3
1.5775
1
1.5639
1
1.5539
1
1.5752
1
1.5620
1
1.5545
1
1.5660
1
1.5581
1
density functional LSDA 1.4413
1
1.5156
1
1.5156
1
1.5597
1
1.5411
1
1.5411
1
1.5723
1
1.5485
1
1.5485
1
1.5544
1
  1.5892
1
  1.5642
1
1.5585
1
  1.5706
1
1.5587
1
  1.5535
1
1.5502
1
BLYP 1.4595
1
1.5374
1
1.5374
1
1.5780
1
1.6573
3
1.5605
1
1.6006
1
1.5696
1
1.5696
1
1.5714
1
  1.6108
1
  1.5792
1
1.5818
1
  1.5987
1
    1.5724
1
1.5749
1
B1B95 1.4420
1
1.5268
1
1.5268
1
1.5713
1
1.5533
1
1.5552
1
1.5879
1
1.5634
1
1.5634
1
1.5666
1
  1.5999
1
  1.5765
1
1.5723
1
  1.5854
1
1.5656
1
  1.5671
1
1.5652
1
B3LYP 1.4394
1
1.5242
1
1.5242
1
1.5679
1
1.5514
1
1.5514
1
1.5864
1
1.5595
1
1.5595
1
1.5631
1
1.5716
1
1.7975
3
1.6617
3
1.5718
1
1.5704
1
1.5612
1
1.5850
1
1.5724
1
1.5631
1
1.5635
1
1.5633
1
B3LYPultrafine   1.5239
1
    1.5514
1
1.5520
1
1.5867
1
1.5596
1
      1.5981
1
  1.5723
1
1.5697
1
  1.5854
1
1.7415
3
  1.5635
1
1.5633
1
B3PW91 1.4453
1
1.5288
1
1.5288
1
1.5736
1
1.5567
1
1.5567
1
1.5885
1
1.5652
1
1.5651
1
1.5681
1
  1.6031
1
  1.5785
1
1.5749
1
  1.5876
1
    1.5698
1
1.5671
1
mPW1PW91 1.4404
1
1.5249
1
1.5249
1
1.5704
1
1.5535
1
1.5535
1
1.5845
1
1.5613
1
1.5616
1
1.5645
1
  1.5987
1
  1.5755
1
1.5709
1
  1.5837
1
1.5715
1
  1.5667
1
1.5633
1
M06-2X 1.4206
1
1.5243
1
1.6905
3
1.5655
1
1.7255
3
1.5490
1
1.5778
1
1.5557
1
1.5557
1
1.5604
1
  1.5930
1
  1.5711
1
1.5654
1
  1.5773
1
1.5655
1
  1.5622
1
1.5612
1
PBEPBE 1.4629
1
1.5376
1
1.5374
1
1.5796
1
1.5618
1
1.5618
1
1.5987
1
1.5701
1
1.5701
1
1.5725
1
1.5830
1
1.6093
1
1.6669
3
1.5820
1
1.5811
1
  1.5973
1
1.5842
1
  1.5747
1
1.5739
1
PBEPBEultrafine   1.5374
1
    1.5624
1
1.5624
1
1.5989
1
1.5702
1
      1.6081
1
  1.5825
1
1.5802
1
  1.5975
1
1.5832
1
  1.5747
1
1.5739
1
PBE1PBE 1.4393
1
1.5241
1
1.5241
1
1.5696
1
1.7293
3
1.5531
1
1.5841
1
1.5603
1
1.5603
1
1.5643
1
  1.5971
1
  1.5749
1
1.5695
1
  1.5831
1
1.5703
1
  1.5659
1
1.5622
1
HSEh1PBE 1.4392
1
1.6934
3
1.5239
1
1.5691
1
1.7288
3
1.5527
1
1.7683
3
1.5603
1
1.5603
1
1.5642
1
  1.5977
1
  1.5743
1
1.7520
3
  1.5831
1
1.5708
1
  1.5654
1
1.5626
1
TPSSh   1.5303
1
1.5303
1
1.5733
1
1.6560
3
1.5567
1
1.6704
3
1.5652
1
  1.6579
3
  1.6021
1
  1.5780
1
1.6643
3
  1.5876
1
1.5756
1
  1.5693
1
1.5671
1
wB97X-D     1.6432
3
  1.6611
3
  1.6769
3
  1.6661
3
    1.6858
3
  1.6769
3
1.6713
3
    1.6710
3
     
B97D3   1.6535
3
    1.6687
3
  1.6817
3
  1.6713
3
  1.6746
3
      1.6749
3
    1.7921
3
     
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.4375
1
1.5309
1
1.5309
1
1.5853
1
1.6615
3
1.5701
1
1.6092
1
1.6608
3
1.5702
1
1.5842
1
  1.8193
3
1.6699
3
1.5902
1
1.5876
1
1.5817
1
1.6098
1
1.5790
1
1.5868
1
1.5801
1
1.5648
1
MP2=FULL 1.4373
1
1.5304
1
1.5304
1
1.5846
1
1.5636
1
1.5666
1
1.5881
1
1.5671
1
1.5671
1
1.5790
1
  1.6110
1
  1.5890
1
1.5707
1
1.5673
1
1.5837
1
1.7282
3
1.5636
1
1.5773
1
1.5590
1
MP3         1.5653
1
  1.6596
3
        1.6031
1
  1.5851
1
1.5768
1
        1.5739
1
1.5714
1
MP3=FULL         1.6575
3
  1.6618
3
        1.6018
1
  1.5838
1
1.5691
1
        1.5711
1
1.5621
1
MP4   1.5382
1
    1.5724
1
    1.5719
1
1.5719
1
    1.6122
1
  1.5924
1
1.7706
3
  1.6130
1
1.5969
1
  1.5825
1
1.5830
1
MP4=FULL   1.5374
1
    1.5686
1
      1.5684
1
        1.5910
1
1.5797
1
  1.5813
1
1.5827
1
  1.5796
1
1.5734
1
B2PLYP 1.4415
1
1.5252
1
1.5252
1
1.5721
1
1.7269
3
1.5561
1
1.5917
1
1.5614
1
1.5614
1
1.5687
1
  1.6007
1
  1.5767
1
1.6628
3
  1.5911
1
1.5781
1
  1.5679
1
1.5679
1
B2PLYP=FULL 1.4416
1
1.5251
1
1.5251
1
1.5719
1
1.5641
1
1.5549
1
1.5853
1
1.5604
1
1.5604
1
1.5670
1
  1.6003
1
  1.5763
1
1.5718
1
  1.5831
1
1.5741
1
  1.5670
1
1.5651
1
Configuration interaction CID   1.5263
1
1.5263
1
1.5815
1
1.5655
1
    1.5645
1
                      1.5744
1
1.5714
1
CISD   1.5291
1
1.5291
1
1.5833
1
1.5668
1
    1.5658
1
                      1.5759
1
1.5725
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.5327
1
1.5327
1
1.5869
1
1.5702
1
1.5702
1
1.6045
1
1.5692
1
1.5692
1
1.5818
1
  1.6085
1
  1.5902
1
1.5825
1
  1.6051
1
1.5876
1
  1.5797
1
1.5772
1
QCISD(T)         1.5698
1
    1.5697
1
      1.6098
1
  1.5903
1
1.5842
1
  1.6068
1
1.5909
1
  1.5800
1
1.5791
1
QCISD(T)=FULL                                       1.5772
1
1.5696
1
Coupled Cluster CCD   1.5269
1
1.5269
1
1.5826
1
1.5639
1
1.5669
1
1.6000
1
1.5661
1
1.5661
1
1.5790
1
  1.6060
1
  1.5868
1
1.5797
1
  1.6005
1
1.5840
1
  1.5759
1
1.5743
1
CCSD         1.5685
1
    1.5678
1
      1.6072
1
  1.5886
1
1.5811
1
1.5731
1
1.6024
1
1.5856
1
1.5769
1
1.5779
1
1.5757
1
CCSD=FULL         1.5647
1
            1.6059
1
  1.5872
1
1.5731
1
1.5579
1
1.5729
1
1.5722
1
1.5521
1
1.5752
1
1.5666
1
CCSD(T)   1.5327
1
    1.5695
1
1.5695
1
1.6045
1
1.5693
1
1.5693
1
  1.5874
1
1.6093
1
  1.5900
1
1.5837
1
1.5770
1
1.6060
1
1.5902
1
1.5817
1
1.5795
1
1.5786
1
CCSD(T)=FULL         1.5658
1
            1.6079
1
  1.5885
1
1.5755
1
1.5612
1
1.5758
1
1.5764
1
1.5562
1
1.5767
1
1.5691
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.7091
1
1.6765
1
1.5283
1
1.5215
1
1.6056
1
1.6011
1
density functional B1B95         1.6991
1
1.6719
1
       
B3LYP         1.7009
1
1.6761
1
1.5436
1
1.5381
1
1.6002
1
1.6019
1
Moller Plesset perturbation MP2         1.7263
1
1.7005
1
1.5529
1
1.5461
1
1.6250
1
1.6221
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.