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Comparison of levels of theory for C-Mg


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 1.9956
1
PM3 1.8734
1
PM6 2.0773
1
composite G2 2.0903
1
G3 2.0914
1
G3B3 2.0809
1
G4 2.0738
1
CBS-Q 2.0895
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.9529
1
2.0897
1
2.0864
1
2.0752
1
  2.0899
1
2.0887
1
2.0906
1
2.0894
1
2.0835
1
2.0833
1
2.0890
1
2.0906
1
2.0857
1
2.0847
1
2.0922
1
2.0859
1
2.0846
1
2.0917
1
2.0859
1
density functional BLYP 1.9888
1
2.0983
1
2.0896
1
2.0811
1
2.0935
1
2.0930
1
2.0933
1
2.0964
1
2.0967
1
2.0861
1
2.0908
1
2.0998
1
2.0913
1
2.0910
1
  2.0988
1
2.0910
1
  2.0984
1
2.0909
1
B1B95 1.9638
1
2.0699
1
2.0699
1
2.0585
1
2.0705
1
2.0705
1
2.0702
1
2.0719
1
2.0730
1
2.0639
1
2.0659
1
2.0733
1
2.0704
1
2.0662
1
  2.0754
1
2.0661
1
  2.0744
1
2.0660
1
B3LYP 1.9735
1
2.0835
1
2.0763
1
2.0662
1
2.0798
1
2.0793
1
2.0785
1
2.0820
1
2.0815
1
2.0725
1
2.0753
1
2.0832
1
2.0784
1
2.0758
1
2.0738
1
2.0845
1
2.0761
1
2.0718
1
2.0840
1
2.0759
1
B3LYPultrafine   2.0835
1
    2.0798
1
2.0793
1
2.0785
1
2.0820
1
  2.0725
1
2.0753
1
2.0832
1
2.0784
1
2.0758
1
  2.0845
1
2.0761
1
  2.0840
1
2.0759
1
B3PW91 1.9686
1
2.0831
1
2.0761
1
2.0635
1
2.0765
1
2.0763
1
2.0757
1
2.0783
1
2.0788
1
2.0699
1
2.0713
1
2.0798
1
2.0771
1
2.0728
1
  2.0813
1
2.0728
1
  2.0804
1
2.0717
1
mPW1PW91 1.9648
1
2.0799
1
2.0733
1
2.0605
1
2.0738
1
2.0735
1
2.0732
1
2.0752
1
2.0753
1
2.0671
1
2.0684
1
2.0758
1
2.0742
1
2.0690
1
  2.0784
1
2.0690
1
  2.0773
1
2.0689
1
M06-2X 1.9621
1
2.0677
1
2.0628
1
2.0558
1
2.0676
1
2.0671
1
2.0665
1
2.0699
1
2.0691
1
2.0625
1
2.0643
1
2.0683
1
2.0678
1
2.0633
1
  2.0726
1
2.0632
1
  2.0718
1
2.0630
1
PBEPBE 1.9795
1
2.0931
1
2.0846
1
2.0732
1
2.0858
1
2.0846
1
2.0836
1
2.0881
1
2.0875
1
2.0784
1
2.0807
1
2.0891
1
2.0856
1
2.0810
1
  2.0906
1
2.0809
1
  2.0900
1
2.0808
1
PBEPBEultrafine   2.0931
1
    2.0858
1
2.0846
1
2.0836
1
2.0881
1
  2.0784
1
2.0807
1
2.0891
1
2.0856
1
2.0810
1
  2.0906
1
2.0809
1
  2.0900
1
2.0808
1
PBE1PBE 1.9643
1
2.0728
1
2.0728
1
2.0602
1
2.0736
1
2.0736
1
2.0730
1
2.0749
1
2.0750
1
2.0666
1
2.0682
1
2.0765
1
2.0744
1
2.0688
1
  2.0782
1
2.0689
1
  2.0776
1
2.0688
1
HSEh1PBE 1.9647
1
2.0801
1
2.0731
1
2.0609
1
2.0740
1
2.0740
1
2.0734
1
2.0757
1
2.0762
1
2.0671
1
2.0687
1
2.0772
1
2.0748
1
2.0695
1
  2.0788
1
2.0695
1
  2.0782
1
2.0694
1
TPSSh 1.9739
1
2.0935
1
2.0858
1
2.0733
1
2.0866
1
2.0863
1
2.0852
1
2.0875
1
2.0874
1
2.0796
1
2.0804
1
2.0880
1
2.0871
1
2.0806
1
2.0798
1
2.0914
1
2.0807
1
2.0785
1
2.0907
1
2.0806
1
wB97X-D 1.9641
1
2.0831
1
2.0773
1
2.0583
1
2.0719
1
2.0717
1
2.0704
1
2.0740
1
2.0738
1
2.0656
1
2.0663
1
2.0728
1
2.0719
1
2.0683
1
2.0653
1
2.0761
1
2.0681
1
  2.0753
1
2.0678
1
B97D3 1.9835
1
2.1045
1
2.0963
1
2.0848
1
2.0964
1
2.0961
1
2.0951
1
2.0992
1
2.0984
1
2.0900
1
2.0916
1
2.1009
1
2.0961
1
2.0920
1
2.0902
1
2.1012
1
2.0929
1
2.0880
1
2.1007
1
2.0927
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.9636
1
2.1103
1
2.0962
1
2.0931
1
2.0854
1
2.0861
1
2.0849
1
2.0859
1
2.0857
1
2.0786
1
2.0808
1
2.0866
1
2.0903
1
  2.0791
1
2.0981
1
2.0827
1
2.0799
1
2.0984
1
2.0827
1
MP2=FULL 1.9633
1
2.1111
1
2.0950
1
2.0939
1
2.0823
1
2.0830
1
2.0815
1
2.0828
1
2.0823
1
2.0628
1
2.0685
1
2.0830
1
2.0893
1
2.0621
1
2.0506
1
2.0890
1
2.0650
1
2.0194
1
2.0877
1
2.0631
1
MP3         2.0835
1
  2.0835
1
      2.0785
1
2.0853
1
2.0897
1
2.0795
1
        2.0983
1
2.0806
1
MP4   2.1177
1
    2.0898
1
      2.0888
1
  2.0835
1
2.0918
1
2.0951
1
2.0826
1
  2.1032
1
2.0851
1
  2.1026
1
2.0855
1
MP4=FULL   2.1185
1
    2.0869
1
      2.0871
1
  2.0719
1
  2.0944
1
2.0624
1
  2.0945
1
2.0658
1
  2.0911
1
2.0655
1
B2PLYP 1.9669
1
2.0899
1
2.0809
1
2.0732
1
2.0804
1
2.0801
1
2.0795
1
2.0819
1
2.0812
1
2.0734
1
2.0756
1
2.0827
1
2.0808
1
2.0763
1
  2.0872
1
2.0765
1
  2.0867
1
2.0777
1
B2PLYP=FULL 1.9669
1
2.0902
1
2.0806
1
2.0735
1
2.0795
1
2.0792
1
2.0783
1
2.0809
1
2.0802
1
2.0682
1
2.0718
1
2.0817
1
2.0805
1
2.0704
1
  2.0841
1
2.0712
1
  2.0832
1
2.0722
1
B2PLYP=FULLultrafine 1.9669
1
2.0902
1
2.0806
1
2.0735
1
2.0795
1
2.0792
1
2.0783
1
2.0809
1
2.0802
1
2.0682
1
2.0718
1
2.0817
1
2.0805
1
2.0704
1
  2.0841
1
2.0712
1
  2.0832
1
2.0726
1
Configuration interaction CID   2.1080
1
2.0923
1
2.0925
1
2.0824
1
    2.0816
1
    2.0743
1
  2.0864
1
2.0758
1
        2.0926
1
 
CISD   2.1093
1
2.0931
1
2.0937
1
2.0834
1
    2.0825
1
    2.0751
1
  2.0873
1
2.0764
1
        2.0931
1
2.0765
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.1172
1
2.1022
1
2.1016
1
2.0891
1
2.0902
1
2.0886
1
2.0880
1
2.0884
1
2.0800
1
2.0817
1
2.0908
1
2.0941
1
2.0829
1
  2.1008
1
2.0833
1
  2.1011
1
2.0832
1
QCISD(T)         2.0910
1
    2.0897
1
    2.0832
1
2.0927
1
2.0962
1
2.0821
1
  2.1036
1
2.0847
1
  2.1027
1
2.0848
1
QCISD(T)=FULL         2.0885
1
  2.0865
1
      2.0718
1
  2.0956
1
2.0623
1
  2.0947
1
2.0655
1
  2.0932
1
2.0650
1
Coupled Cluster CCD   2.1146
1
2.0996
1
2.0990
1
2.0869
1
2.0872
1
2.0865
1
2.0862
1
2.0868
1
2.0788
1
2.0803
1
2.0888
1
2.0923
1
2.0818
1
  2.1000
1
2.0824
1
  2.1002
1
2.0823
1
CCSD         2.0885
1
2.0896
1
2.0880
1
2.0874
1
2.0880
1
2.0796
1
2.0813
1
2.0902
1
2.0936
1
2.0825
1
2.0794
1
2.1005
1
2.0829
1
  2.1008
1
2.0828
1
CCSD=FULL         2.0857
1
        2.0640
1
2.0702
1
2.0873
1
2.0929
1
2.0627
1
  2.0923
1
2.0655
1
  2.0906
1
2.0640
1
CCSD(T)         2.0908
1
2.0924
1
2.0897
1
2.0895
1
2.0890
1
2.0805
1
2.0830
1
2.0924
1
2.0960
1
2.0820
1
2.0812
1
2.1034
1
2.0845
1
2.0813
1
2.1024
1
2.0854
1
CCSD(T)=FULL         2.0882
1
          2.0716
1
2.0895
1
2.0954
1
2.0621
1
    2.0655
1
  2.0920
1
2.0655
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.1071
1
  2.0834
1
  2.0764
1
2.0811
1
    2.0846
1
density functional BLYP                 2.0901
1
B1B95                 2.0660
1
B3LYP 2.0995
1
  2.0790
1
  2.0684
1
2.0675
1
    2.0751
1
B3LYPultrafine                 2.0751
1
B3PW91                 2.0715
1
mPW1PW91                 2.0687
1
M06-2X                 2.0640
1
PBEPBE                 2.0806
1
PBEPBEultrafine                 2.0806
1
PBE1PBE                 2.0684
1
HSEh1PBE                 2.0689
1
TPSSh                 2.0801
1
wB97X-D 2.0943
1
  2.0741
1
  2.0621
1
2.0621
1
    2.0670
1
B97D3                 2.0919
1
Moller Plesset perturbation MP2 2.1285
1
  2.0976
1
  2.0942
1
2.0977
1
    2.0803
1
MP2=FULL                 2.0668
1
MP3                 2.0788
1
MP4                 2.0829
1
MP4=FULL                 2.0707
1
B2PLYP                 2.0754
1
B2PLYP=FULL                 2.0715
1
B2PLYP=FULLultrafine                 2.0715
1
Configuration interaction CID                 2.0743
1
CISD                 2.0749
1
Quadratic configuration interaction QCISD                 2.0817
1
QCISD(T)                 2.0827
1
QCISD(T)=FULL                 2.0715
1
Coupled Cluster CCD                 2.0804
1
CCSD                 2.0813
1
CCSD=FULL                 2.0695
1
CCSD(T)                 2.0826
1
CCSD(T)=FULL                 2.0714
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.