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

Geometry Comparison

NaF (sodium fluoride)


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

Experimental bond length is 1.926  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.959
composite G2 1.885
G3 1.885
G3B3 1.892
G4 1.888
CBS-Q 1.892

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
hartree fock HF 1.753 1.863 1.821 1.908 1.885 1.885 1.929 1.912 1.912 1.889 1.922 1.937 1.899   1.932   1.935 1.931
density functional LSDA 1.750 1.853 1.803 1.899 1.868 1.868 1.910 1.895 1.895 1.869     1.881 1.915   1.916    
SVWN   1.853     1.868   1.910                      
BLYP 1.776 1.900 1.842 1.941 1.910 1.910 1.959 1.935 1.935 1.904           1.964    
B1B95 1.764 1.883 1.827 1.922 1.895 1.897 1.940 1.921 1.921 1.896     1.907 1.940   dnf    
B3LYP 1.765 1.877 1.825 1.919 1.892 1.892 1.940 1.918   1.890 1.934 1.949 1.900   1.942   1.946 1.944
B3LYPultrafine         1.890                       1.922  
B3PW91   1.881 1.832 1.922 1.895 1.895 1.942 1.921   1.895           1.945    
mPW1PW91   1.874   1.916 1.890 1.890 1.937 1.917 1.917 1.890           1.940    
M06-2X         1.877                          
PBEPBE   1.897     1.908 1.908 1.955 1.932 1.932 1.904 1.948   1.916 1.952        
PBEPBEultrafine         1.907                          
PBE1PBE         1.889                          
HSEh1PBE         1.889                          
TPSSh         1.893   1.921             1.922        
Moller Plesset perturbation MP2   1.895 1.850 1.940 1.910 1.920 1.983 1.945 1.945     1.979 1.931 1.954 1.994 1.989 1.999 1.999
MP2=FULL   1.881     1.893 1.898 1.945 1.927           1.924 1.927 1.949    
MP3         1.912   1.905                      
MP3=FULL         1.889   1.912                      
MP4         1.924     1.948           1.985        
B2PLYP         1.897                 1.926        
Configuration interaction CID         1.912     1.938                    
CISD         1.914                          
Quadratic configuration interaction QCISD   1.899     1.920   1.979 1.945 1.945       1.933 1.978        
QCISD(T)         1.920     1.946                    
Coupled Cluster CCD         1.915     1.941         1.928          
CCSD         1.917     1.943                    
CCSD(T)   1.899     1.919 1.919 1.979 1.945 1.945   1.982   1.933 1.979   1.986 1.997  

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 2.001 1.980 1.914 1.895 1.948 1.931
density functional B1B95 1.993 1.972        
B3LYP 1.996       1.948 1.935
Moller Plesset perturbation MP2 2.015 1.999 1.941 1.921 1.960 1.964
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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