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III.G.1.a.

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 1.4936
2
PM3 1.3760
3
PM6 1.4018
3
composite G2 1.3689
3
G3 1.3689
3
G3B3 1.3742
3
CBS-Q 1.3910
3
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 1.3023
3		 1.3790
3		 1.3790
3		 1.4156
3		 1.3688
3		 1.3689
3		 1.3695
3		 1.3632
3		 1.3634
3		 1.3558
3		 1.3517
1		 1.3740
3		 1.4018
3		 1.3523
2		 1.3487
3		 1.3869
2		 1.3496
3		 1.3473
3
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 1.3290
3		 1.3781
3		 1.3781
3		 1.4082
3		 1.3671
3		 1.3671
3		 1.3748
3		 1.3661
3		 1.3661
3		 1.3572
3		     1.3991
3		 1.3587
3		 1.3524
2		 1.3893
3		 1.3551
2		 1.3515
2
SVWN   1.3781
3		     1.3671
3		   1.3749
3		                      
BLYP 1.3434
3		 1.3899
3		 1.3899
3		 1.4216
3		 1.3834
3		 1.3834
3		 1.3931
3		 1.3823
3		 1.3823
3		 1.3738
3		     1.4112
3		 1.3761
2		   1.4076
1		    
B1B95 1.3289
3		 1.3836
3		 1.3836
3		 1.4163
3		 1.3990
2		 1.3994
2		 1.4072
2		 1.3739
3		 1.3739
3		 1.3656
3		     1.4063
3		 1.4151
1		 1.3604
2		 1.3976
2		 1.4099
1		 1.3591
2
B3LYP 1.3281
3		 1.3818
3		 1.3818
3		 1.4140
3		 1.3742
3		 1.3742
3		 1.3819
3		 1.3720
3		 1.3720
2		 1.3642
3		 1.3642
1		 1.3910
3		 1.4035
3		 1.3648
2		 1.3608
3		 1.3965
2		 1.3638
3		 1.3605
3
B3LYPultrafine         1.3742
3		                          
B3PW91 1.3339
2		 1.3863
3		 1.3863
3		 1.4184
3		 1.3771
3		 1.3771
3		 1.3832
3		 1.3750
3		 1.3752
2		 1.3671
3		     1.4099
2		 1.3663
2		   1.3994
1		    
mPW1PW91 1.3302
2		 1.3838
3		 1.3859
2		 1.4163
3		 1.3747
3		 1.3747
3		 1.3808
3		 1.3724
3		 1.3724
3		 1.3646
3		     1.4077
2		 1.3635
2		   1.3974
1		    
M06-2X         1.3721
3		                          
PBEPBE 1.3472
2		 1.3920
3		 1.3941
2		 1.4274
2		 1.3839
3		 1.3839
3		 1.3922
3		 1.3824
3		 1.3824
3		 1.3745
3		 1.3737
1		   1.4136
3		 1.3751
3		 1.3693
2		     1.3685
2
PBEPBEultrafine         1.3784
1		                          
HSEh1PBE         1.3744
3		                          
Moller Plesset perturbation MP2FC 1.3174
2		 1.3874
3		 1.3874
3		 1.4298
3		 1.3866
3		 1.3866
3		 1.3957
3		 1.3794
3		 1.3794
3		 1.3743
3		   1.3980
3		 1.4170
3		 1.3741
2		 1.3697
3		 1.4147
3		 1.3749
3		 1.3940
2
MP2FU 1.3175
2		 1.3874
3		 1.3893
2		 1.4334
2		 1.3833
3		 1.3833
3		 1.3919
3		 1.3773
3		 1.3777
2		 1.3674
2		     1.4182
2		 1.3698
2		 1.3636
3		 1.4101
1		 1.3609
2		 1.4061
1
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         1.3814
3		                          
MP4   1.3957
2		     1.3898
3		     1.3797
1		 1.3837
2		         1.3755
3		        
B2PLYP         1.3774
3		   1.3857
3		                      
Configuration interaction CID   1.3867
2		 1.3867
2		 1.4304
2		 1.3813
3		     1.3721
3		                    
CISD   1.3892
2		 1.3892
2		 1.4327
2		 1.3828
3		     1.3745
2		                    
Quadratic configuration interaction QCISD   1.3903
3		 1.3928
2		 1.4383
2		 1.3879
3		 1.3918
2		 1.3941
3		 1.3791
3		 1.3791
3		 1.3761
2		     1.4183
3		 1.3711
3		        
QCISD(T)         1.3881
3		     1.3779
1		         1.4220
2		 1.3735
2		   1.4163
2		 1.3733
2		  
Coupled Cluster CCD   1.3885
2		 1.3885
2		 1.4334
2		 1.3844
3		 1.3882
2		 1.3896
2		 1.3755
3		 1.3768
2		 1.3734
2		     1.4143
3		 1.3687
2		   1.4101
2		 1.3669
2		  
CCSD         1.3861
3		     1.3751
1		                    
CCSD(T)         1.3801
1		 1.3801
1		   1.3773
1		     1.3691
1		   1.4184
3		 1.3723
3		 1.3679
2		 1.4148
3		 1.3730
3		  
CCSD(T)=FULL         1.3876
2		                   1.3615
2		      
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 1.4387
3		 1.3730
3		 1.3901
3		 1.3545
3		 1.4411
3		 1.4254
3
density functional B1B95 1.4350
1		 1.3839
1		        
B3LYP 1.4427
3		 1.3873
3		 1.4041
3		 1.3701
3		 1.4425
3		 1.4284
3
Moller Plesset perturbation MP2FC 1.4653
3		 1.3995
3		 1.4204
3		 1.3813
3		 1.4643
3		 1.4486
3
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.