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Comparison of levels of theory for Be-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 1.4901
5
PM3 1.3864
5
PM6 1.3963
5
composite G2 1.3703
5
G3 1.3703
5
G3B3 1.3765
5
G3MP2 1.3642
1
G4 1.3673
5
CBS-Q 1.3871
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.3128
5
1.3784
5
1.3784
5
1.4082
5
1.3697
5
1.3697
5
1.3722
5
1.3659
5
1.3659
5
1.3576
5
1.3517
1
1.3713
5
1.3603
5
1.4011
5
1.3600
5
1.3538
5
1.3903
4
1.3550
5
1.3530
5
ROHF 1.3050
2
1.3790
3
1.3790
3
1.4188
2
1.3689
3
1.3689
3
1.3696
3
1.3633
3
1.3629
2
1.3567
2
      1.4018
3
1.3569
3
1.3472
2
1.3869
2
1.3473
2
1.3449
2
density functional LSDA 1.3381
5
1.3783
5
1.3783
5
1.4020
5
1.3697
5
1.3697
5
1.3783
5
1.3700
5
1.3700
5
1.3593
5
  1.3947
3
  1.3997
5
1.3644
5
1.3524
2
1.3918
5
1.3635
4
1.3515
2
BLYP 1.3523
5
1.3902
5
1.3902
5
1.4157
5
1.3794
5
1.3856
5
1.3964
5
1.3865
5
1.3865
5
1.3752
5
  1.4140
3
  1.4117
5
1.3832
4
  1.4076
1
   
B1B95 1.3371
5
1.3825
5
1.3825
5
1.4092
5
1.3888
4
1.3890
4
1.3972
4
1.3760
5
1.3760
5
1.3664
5
  1.3997
3
  1.4055
5
1.3888
3
1.3604
2
1.3991
4
1.3865
3
1.3591
2
B3LYP 1.3375
5
1.3819
5
1.3819
5
1.4079
5
1.3764
5
1.3764
5
1.3852
5
1.3761
5
1.3761
5
1.3660
5
1.3642
1
1.3877
5
1.3718
5
1.4039
5
1.3710
5
1.3677
4
1.3995
4
1.3698
5
1.3668
5
B3LYPultrafine         1.3765
5
                1.4191
3
1.3904
3
  1.4165
3
1.3710
5
 
B3PW91 1.3396
5
1.3858
5
1.3858
5
1.4117
5
1.3789
5
1.3789
5
1.3861
5
1.3782
5
1.3782
5
1.3686
5
  1.4020
3
  1.4076
5
1.3735
5
  1.3994
1
   
mPW1PW91 1.3362
5
1.3834
5
1.3835
5
1.4097
5
1.3767
5
1.3767
5
1.3838
5
1.3756
5
1.3756
5
1.3662
5
  1.3991
3
  1.4067
4
1.3700
4
  1.4119
4
1.3864
3
 
M06-2X 1.3417
3
1.3907
3
1.3790
5
1.4192
3
1.3740
5
1.3923
3
1.3977
3
1.3906
3
1.3906
3
1.3817
3
  1.3965
3
  1.4178
3
1.3853
3
  1.4120
3
1.3833
3
 
PBEPBE 1.3523
5
1.3919
5
1.3930
4
1.4179
4
1.3859
5
1.3859
5
1.3953
5
1.3860
5
1.3860
5
1.3758
5
1.3737
1
1.4115
3
1.3785
5
1.4137
5
1.3804
5
1.3693
2
1.4267
3
1.3983
3
1.3685
2
PBEPBEultrafine         1.3979
4
                1.4286
3
1.3998
3
  1.4266
3
1.3984
3
 
PBE1PBE 1.3486
3
1.3952
3
1.3952
3
1.4224
3
1.3763
5
1.3950
3
1.4015
3
1.3939
3
1.3939
3
1.3835
3
  1.3987
3
  1.4209
3
1.3879
3
  1.4163
3
1.3859
3
 
HSEh1PBE 1.3486
3
1.3832
5
1.3952
3
1.4223
3
1.3764
5
1.3951
3
1.3838
5
1.3943
3
1.3943
3
1.3835
3
  1.3992
3
  1.4207
3
1.3692
5
  1.4163
3
1.3865
3
 
TPSSh         1.3769
5
  1.3821
5
    1.3691
5
        1.3718
5
       
wB97X-D     1.3849
5
  1.3765
5
  1.3819
5
  1.3770
5
    1.3819
5
  1.3819
5
1.3721
5
    1.3709
5
 
B97D3   1.3927
5
    1.3842
5
  1.3891
5
  1.3835
5
  1.3765
5
      1.3793
5
    1.3847
5
 
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
Moller Plesset perturbation MP2 1.3246
5
1.3874
5
1.3874
5
1.4237
5
1.3815
5
1.3880
5
1.3981
5
1.3771
5
1.3825
5
1.3765
5
  1.3945
5
1.3778
5
1.4172
5
1.3788
5
1.3746
5
1.4166
5
1.3798
5
1.3888
4
MP2=FULL 1.3260
5
1.3873
5
1.3883
4
1.4237
4
1.3845
5
1.3845
5
1.3941
5
1.3806
5
1.3806
5
1.3682
4
  1.4072
3
  1.4176
4
1.3758
4
1.3688
5
1.4252
4
1.3696
4
1.3862
3
ROMP2 1.3176
2
1.3894
2
1.3894
2
1.4336
2
1.3896
2
1.3896
2
1.3950
2
1.3799
2
1.3799
2
1.3758
2
      1.4191
2
1.3740
2
1.3694
2
1.4146
2
1.3737
2
1.3693
2
MP3         1.3825
5
  1.3770
5
                       
MP3=FULL         1.3741
5
  1.3788
5
                       
MP4   1.3930
4
    1.3902
5
    1.3797
1
1.3860
4
    1.4101
3
  1.4356
3
1.3795
5
  1.4382
3
1.4002
3
 
MP4=FULL   1.4028
3
    1.4043
3
      1.4012
3
        1.4350
3
1.3937
3
  1.4337
3
1.3880
3
 
B2PLYP         1.3774
3
  1.3871
1
  1.3732
1
          1.3476
2
       
B2PLYP=FULL   1.3790
1
    1.3725
1
  1.3833
1
                       
Configuration interaction CID   1.3851
4
1.3851
4
1.4196
4
1.3817
5
    1.3743
5
                     
CISD   1.3870
4
1.3870
4
1.4213
4
1.3828
5
    1.3765
4
                     
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
Quadratic configuration interaction QCISD   1.3894
5
1.3904
4
1.4266
4
1.3881
5
1.3901
4
1.3958
5
1.3812
5
1.3812
5
1.3762
4
  1.4059
3
  1.4175
5
1.3748
5
  1.4333
3
1.3940
3
 
QCISD(T)         1.3883
5
    1.3779
1
      1.4076
3
  1.4196
4
1.3780
4
  1.4172
4
1.3788
4
 
Coupled Cluster CCD   1.3867
4
1.3867
4
1.4225
4
1.3850
5
1.3870
4
1.3924
4
1.3779
5
1.3792
4
1.3737
4
  1.4032
3
  1.4151
4
1.3735
4
  1.4116
4
1.3731
4
 
CCSD         1.3865
5
    1.3751
1
      1.4046
3
  1.4321
3
1.3931
3
1.4138
1
1.4314
3
1.3926
3
1.4115
1
CCSD=FULL         1.4016
3
            1.4031
3
  1.4315
3
1.3886
3
1.4066
1
1.4268
3
1.3809
3
1.4017
1
CCSD(T)         1.4000
4
1.3801
1
  1.3773
1
    1.3691
1
1.4070
3
  1.4177
5
1.3762
5
1.3679
2
1.4159
5
1.3773
5
1.4153
1
CCSD(T)=FULL         1.3859
4
            1.4055
3
  1.4332
3
1.3910
3
1.3615
2
1.4298
3
1.3843
3
1.4053
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

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         1.4291
5
1.3761
5
1.3891
5
1.3580
5
1.4331
5
1.4229
5
density functional B1B95         1.4350
1
1.3839
1
       
B3LYP         1.4351
5
1.3906
5
1.4031
5
1.3736
5
1.4359
5
1.4273
5
Moller Plesset perturbation MP2         1.4564
5
1.4025
5
1.4187
5
1.3847
5
1.4568
5
1.4467
5
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.