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IV.D.1. (XII.C.1.)

Geometry Comparison

NaLi (lithium sodium)


distance is atom 1 (Li) to atom 2 (Na)

Experimental bond length is 2.889  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.592
composite G2 2.999
G3 2.999
G3B3 2.882
G4 2.944
CBS-Q 2.999

Calculated bond length in 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 Sadlej_pVTZ
hartree fock HF 2.496 3.036 3.036 2.999 2.999 2.999 3.004 3.001 3.001 2.994 3.001 3.002 3.007 2.999 2.999 3.004 2.999 2.999 2.966
density functional LSDA 2.425 2.910 2.917 2.860 2.853 2.853 2.855 2.853 2.853 2.834     2.843 2.847   2.838      
SVWN   2.910     2.853   2.855                        
BLYP 2.455 2.920 2.924 2.896 2.887 2.887 2.890 2.903 2.903 2.893     2.887 2.894          
B1B95 2.452 2.952 2.954 2.903 2.901 2.901 2.903 2.904 2.904       2.903 2.903          
B3LYP 2.451 2.915 2.920 2.888 2.882 2.882 2.884 2.891 2.891 2.884   2.896 2.881 2.885 2.878 2.879 2.881 2.882 2.860
B3LYPultrafine         2.882                       2.943    
B3PW91 2.474 2.981 2.983 2.935 2.932 2.932 2.934 2.934 2.934 2.925     2.931 2.930          
mPW1PW91 2.471 2.976 2.979 2.934 2.931 2.931 2.933 2.934 2.934 2.925     2.931 2.930     2.928 2.927  
M06-2X         2.838                            
PBEPBE 2.463 2.952 2.955 2.920 2.914 2.914 2.916 2.924 2.924 2.912     2.915 2.917         2.894
PBE1PBE         2.921                            
HSEh1PBE         2.924                            
TPSSh         2.981   2.982             2.979          
Moller Plesset perturbation MP2 2.486 3.026 3.015 2.995 2.988 2.978 2.982 2.970 2.970 2.974   2.988 2.996 2.974 2.972 2.993 2.975 2.973 2.945
MP2=FULL 2.462 3.024 3.008 2.992 2.983 2.968 2.971 2.941 2.941 2.822     2.982 2.961 2.837 2.967 2.907 2.852  
MP3         2.963   2.980                        
MP3=FULL         2.975   2.976                        
MP4   3.001     2.958 2.958 2.961           2.974 2.958          
B2PLYP         2.912                 2.956          
Configuration interaction CID   2.991 2.978 2.967 2.950     2.938                      
CISD   2.999 2.983 2.977 2.953     2.940                      
Quadratic configuration interaction QCISD 2.463 2.999 2.984 2.977 2.953 2.953 2.956 2.940 2.940 2.950     2.968 2.950          
QCISD(T)         2.953 2.953 2.956 2.941 2.941 2.950     2.968 2.951   2.968 2.951    
Coupled Cluster CCD 2.454 2.991 2.978 2.967 2.950 2.950 2.953 2.938 2.938 2.951     2.967 2.952          
CCSD         2.953 2.953 2.956 2.940 2.940 2.950     2.968 2.950   2.968 2.951    
CCSD(T)   3.000     2.953 2.953 2.956 2.941 2.941 2.950     2.968 2.951 2.950 2.968 2.951 2.949  
CCSD(T)=FULL         2.945               2.955 2.896   2.941 2.878    

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.071 3.053 3.007 3.005 3.070 3.007
density functional B1B95 3.051 3.033        
B3LYP 3.046 3.028 2.965 2.962 3.020 2.889
Moller Plesset perturbation MP2 3.095 3.037 2.999 2.974 3.077 2.997
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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