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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 PM3 1.325
PM6 1.959
composite G2 1.885
G3 1.885
G3B3 1.894
G3MP2 1.885
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
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 1.930 1.932 1.932 1.935 1.931 1.899 1.921 1.935
density functional LSDA 1.750 1.853 1.803 1.900 1.868 1.868 1.910 1.895 1.895 1.869   1.924 1.881 1.915   1.916 1.919   1.882 1.903  
BLYP 1.776 1.900 1.842 1.941 1.900 1.910 1.959 1.935 1.935 1.904   1.969 1.916 1.955   1.964 1.965   1.918 1.945  
B1B95 1.764   1.827 1.922 1.895 1.897 1.940 1.921 1.921 1.896   1.945 1.907 1.940   dnf dnf   1.907 1.929  
B3LYP 1.765 1.877 1.825 1.919 1.892 1.892 1.940 1.918 1.918 1.890 1.934 1.949 1.900 1.938 1.941 1.944 1.946 1.944 1.903 1.928  
B3LYPultrafine   1.878     1.890 1.890 1.939 1.917       1.948 1.900 1.938   1.943 1.922   1.903 1.928  
B3PW91 1.766 1.881 1.832 1.922 1.895 1.895 1.942 1.921 1.921 1.895   1.951 1.906 1.942   1.945     1.907 1.931  
mPW1PW91 1.763 1.874 1.826 1.916 1.890 1.890 1.937 1.917 1.917 1.890   1.946 1.901 1.937   1.940 1.943   1.903 1.927  
M06-2X 1.757 1.862 1.815 1.903 1.877 1.877 1.922 1.904 1.904 1.879 1.916 1.934 1.890 1.926   1.925 1.931   1.891 1.917  
PBEPBE 1.772 1.897 1.841 1.938 1.908 1.908 1.955 1.932 1.932 1.904 1.948 1.963 1.916 1.952   1.958 1.961   1.918 1.941  
PBEPBEultrafine   1.898     1.907 1.907 1.953 1.932       1.963 1.915 1.953   1.957 1.962   1.918 1.941  
PBE1PBE 1.762   1.823 1.916 1.889 1.889 1.936 1.915 1.915 1.889   1.944 1.900 1.936   1.940 1.942   1.901 1.925  
HSEh1PBE 1.762 1.872 1.823 1.916 1.889 1.889 1.936 1.915 1.915 1.889   1.944 1.900 1.935   1.939 1.941   1.901 1.925  
TPSSh   1.886 1.834 1.925 1.893 1.898 1.921 1.924   1.893   1.953 1.908 1.922   1.948 1.949   1.910 1.933  
wB97X-D     1.855   1.893   1.922   1.911     1.929 1.922 1.924     1.927        
B97D3   1.913     1.921   1.967   1.945   1.963 1.978   1.966     1.973       1.973
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.749 1.895 1.850 1.940 1.910 1.920 1.983 1.929 1.945 1.924   1.979 1.931 1.954 1.994 1.989 1.965 1.999 1.930 1.972  
MP2=FULL 1.734 1.881 1.831 1.930 1.893 1.898 1.945 1.927 1.927 1.885   1.960 1.912 1.924 1.927 1.949 1.941 1.743 1.909 1.931  
MP3         1.912   1.905         1.968 1.925 1.971         1.923 1.962  
MP3=FULL         1.889   1.912         1.949 1.906 1.937         1.903 1.920  
MP4   1.908     1.924     1.948 1.949     1.982 1.937 1.985   1.996 2.006   1.935 1.976  
MP4=FULL   1.894     1.900       1.929       1.915 1.949   1.952 1.941   1.912 1.932  
B2PLYP 1.757 1.882 1.830 1.923 1.897 1.897 1.952 1.923 1.923 1.900   1.955 1.908 1.926   1.956 1.960   1.909 1.939  
B2PLYP=FULL 1.758 1.900 1.825 1.920 1.907 1.890 1.939 1.918 1.918 1.886   1.949 1.901 1.939   1.943 1.942   1.903 1.927  
B2PLYP=FULLultrafine         1.889               1.901 1.939     1.943        
Configuration interaction CID   1.887 1.845 1.933 1.912     1.938                     1.924 1.961  
CISD   1.891 1.848 1.935 1.914     1.940                     1.925 1.962  
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.899 1.853 1.941 1.920 1.920 1.979 1.945 1.945 1.934   1.976 1.933 1.978   1.985 1.993   1.931 1.969  
QCISD(T)         1.920     1.946       1.978 1.933 1.980   1.987 1.998   1.931 1.971  
QCISD(T)=FULL         1.897   1.939           1.912 1.945 1.919 1.944 1.933 1.737 1.909 1.928  
QCISD(TQ)         1.917   1.976           1.931 1.978 1.990 1.983 1.994 1.994      
QCISD(TQ)=FULL         1.894   1.936           1.910 1.943 1.916 1.940 1.930 dnf      
Coupled Cluster CCD   1.889 1.846 1.935 1.907 1.915 1.973 1.941 1.941 1.930   1.972 1.928 1.974   1.979 1.989   1.926 1.965  
CCSD         1.917     1.943   1.931   1.974 1.930 1.976 1.987 1.981 1.991 1.990 1.929 1.967  
CCSD=FULL         1.895         1.880   1.955 1.910 1.941 1.914 1.940 1.928 1.737 1.907 1.925  
CCSD(T)   1.899     1.919 1.919 1.979 1.945 1.945   1.982 1.977 1.933 1.979 1.992 1.986 1.997 1.997 1.931 1.970  
CCSD(T)=FULL         1.896             1.957 1.912 1.944 1.918 1.943 1.932 1.737 1.908 1.927  
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ

Calculated bond length in 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 2.001 1.980 1.914 1.895 1.948 1.931     1.905
density functional B1B95 1.993 1.972              
B3LYP 1.996 1.976 1.937 1.916 1.948 1.935     1.911
PBEPBE                 1.919
Moller Plesset perturbation MP2 2.015 1.999 1.941 1.921 1.960 1.964     1.946
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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