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III.G.1.a.

Comparison of levels of theory for F-Be


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 1.5036
5
PM3 1.3842
6
PM6 1.4083
6
composite G2 1.3795
6
G3 1.3795
6
G3B3 1.3846
6
G4 1.3673
5
CBS-Q 1.3978
6

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
hartree fock HF 1.3155
6
1.3851
6
1.3851
6
1.4190
6
1.3756
9
1.3790
6
1.3796
6
1.3741
6
1.3741
6
1.3659
6
1.3517
1
1.3800
6
1.4097
6
1.3670
5
1.3606
6
1.3995
5
1.3613
6
1.3592
6
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
    1.4033
2
1.3523
2
1.3472
2
1.3869
2
1.3473
2
1.3449
2
density functional LSDA 1.3389
6
1.3836
6
1.3836
6
1.4106
6
1.3770
6
1.3770
6
1.3849
6
1.3768
6
1.3768
6
1.3659
6
  1.3947
3
1.4063
6
1.3706
6
1.3524
2
1.3987
6
1.3703
5
1.3515
2
SVWN   1.3836
6
    1.3770
6
1.3869
3
1.3849
6
1.3875
3
1.3875
3
1.3747
3
    1.4136
3
1.3825
3
  1.4081
3
1.3804
3
 
BLYP 1.3539
6
1.3959
6
1.3959
6
1.4249
6
1.3936
6
1.3936
6
1.4038
6
1.3939
6
1.3939
6
1.3829
6
  1.4140
3
1.4188
6
1.3913
5
  1.4076
1
   
B1B95 1.3392
6
1.3889
6
1.3889
6
1.4189
6
1.3968
5
1.3969
5
1.4040
5
1.3842
6
1.3842
6
1.3745
6
  1.3997
3
1.4133
6
1.3954
4
1.3604
2
1.4087
5
1.3924
4
1.3591
2
B3LYP 1.3392
6
1.3877
6
1.3877
6
1.4173
6
1.3846
6
1.3846
6
1.3925
6
1.3835
6
1.3858
5
1.3736
6
1.3642
1
1.3964
6
1.4113
6
1.3802
5
1.3733
6
1.4085
5
1.3762
6
1.3730
6
B3LYPultrafine         1.3846
6
              1.4191
3
1.3904
3
  1.4165
3
1.3710
5
 
B3PW91 1.3450
5
1.3921
6
1.3921
6
1.4215
6
1.3874
6
1.3874
6
1.3937
6
1.3861
6
1.3884
5
1.3767
6
  1.4020
3
1.4178
5
1.3812
5
  1.3994
1
   
mPW1PW91 1.3415
5
1.3896
6
1.3916
5
1.4195
6
1.3851
6
1.3851
6
1.3914
6
1.3834
6
1.3835
6
1.3742
6
  1.3991
3
1.4157
5
1.3784
5
  1.4119
4
1.3864
3
 
M06-2X 1.3417
3
1.3907
3
1.3907
3
1.4192
3
1.3822
6
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 1.3576
5
1.3979
6
1.3999
5
1.4291
5
1.3942
6
1.3942
6
1.4029
6
1.3937
6
1.3937
6
1.3837
6
1.3737
1
1.4115
3
1.4211
6
1.3874
6
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
1.3847
6
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
1.3952
3
1.3952
3
1.4223
3
1.3848
6
1.3951
3
1.4018
3
1.3943
3
1.3943
3
1.3835
3
  1.3992
3
1.4207
3
1.3885
3
  1.4163
3
1.3865
3
 
TPSSh         1.3769
5
  1.3821
5
            1.3718
5
       
Moller Plesset perturbation MP2 1.3291
5
1.3933
6
1.3933
6
1.4337
6
1.3965
6
1.3965
6
1.4057
6
1.3902
6
1.3902
6
1.3841
6
  1.4034
6
1.4249
6
1.3882
5
1.3816
6
1.4247
6
1.3866
6
1.3941
5
MP2=FULL 1.3292
5
1.3932
6
1.3952
5
1.4357
5
1.3929
6
1.3929
6
1.4017
6
1.3881
6
1.3904
5
1.3773
5
  1.4072
3
1.4266
5
1.3840
5
1.3757
6
1.4252
4
1.3768
5
1.3912
4
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         1.3915
6
  1.3770
5
                     
MP3=FULL         1.3741
5
  1.3788
5
                     
MP4   1.4000
5
    1.3991
6
    1.3797
1
1.3953
5
    1.4101
3
1.4356
3
1.3869
6
  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
                1.3476
2
       
Configuration interaction CID   1.3926
5
1.3926
5
1.4323
5
1.3908
6
    1.3824
6
                   
CISD   1.3944
5
1.3944
5
1.4339
5
1.3919
6
    1.3861
5
                   
Quadratic configuration interaction QCISD   1.3958
6
1.3979
5
1.4393
5
1.3974
6
1.4009
5
1.4038
6
1.3897
6
1.3897
6
1.3861
5
  1.4059
3
1.4259
6
1.3826
6
  1.4333
3
1.3940
3
 
QCISD(T)         1.3976
6
    1.3779
1
      1.4076
3
1.4294
5
1.3869
5
  1.4276
5
1.3874
5
 
Coupled Cluster CCD   1.3944
5
1.3944
5
1.4355
5
1.3945
6
1.3980
5
1.4019
5
1.3865
6
1.3892
5
1.3838
5
  1.4032
3
1.4224
6
1.3826
5
  1.4219
5
1.3817
5
 
CCSD         1.3959
6
    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
1.4261
6
1.3838
6
1.3842
3
1.4246
6
1.3846
6
1.4153
1
CCSD(T)=FULL         1.3966
5
            1.4055
3
1.4332
3
1.3910
3
1.3775
3
1.4298
3
1.3843
3
1.4053
1

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 1.4403
6
1.3826
6
1.3987
6
1.3653
6
1.4441
6
1.4351
6
density functional B1B95 1.4350
1
1.3839
1
       
B3LYP 1.4442
6
1.3968
6
1.4118
6
1.3806
6
1.4455
6
1.4381
6
Moller Plesset perturbation MP2 1.4673
6
1.4091
6
1.4283
6
1.3922
6
1.4677
6
1.4587
6
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.