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

Geometry Comparison

NaH (sodium hydride)


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

Experimental bond length is 1.887  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.451
PM6 1.287
composite G2 1.914
G3 1.914
G3B3 1.892
G4 1.889
CBS-Q 1.914

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 1.654 1.927 1.923 1.917 1.914 1.913 1.913 1.919 1.918 1.910 1.915 1.913 1.918 1.920 1.920 1.920 1.919 1.919
density functional LSDA 1.661 1.898 1.898 1.879 1.876 1.872 1.872 1.876 1.873 1.868   1.870 1.876 1.872   1.858 1.869  
SVWN   1.904     1.876 1.872 1.872 1.876 1.873 1.868     1.876 1.872   1.858 1.869  
BLYP 1.687 1.914 1.907 1.896 1.894 1.891 1.890 1.898 1.895 1.889   1.893 1.894 1.894   1.884    
B1B95 1.671 1.917 1.912 1.898 1.894 1.893 dnf 1.896 1.896 1.890   1.894 1.898 1.895   1.890 1.893  
B3LYP 1.672 1.903 1.897 1.887 1.884 1.882 1.882 1.889 1.886 1.880 1.882 1.883 1.885 1.885 1.878 1.878 1.884 1.879
B3LYPultrafine         1.884               1.885 1.885   1.878 1.892  
B3PW91 1.672 1.926 1.919 1.900 1.896 1.894 1.894 1.900 1.898 1.892   1.896 1.900 1.898   1.892    
mPW1PW91 1.668 1.920 1.915 1.898 1.894 1.892 1.892 1.897 1.895 1.890   1.893 1.898 1.896   1.891 1.894  
M06-2X 1.658 1.893 1.887 1.879 1.878 1.876 1.876 1.878 1.877 1.873   1.874 1.878 1.878   1.871 1.876  
PBEPBE 1.683 1.926 1.919 1.903 1.900 1.897 1.897 1.903 1.900 1.895 1.896 1.898 1.902 1.900   1.891 1.898  
PBEPBEultrafine         1.900               1.902 1.899   1.890 1.897  
PBE1PBE 1.667 1.910 1.910 1.896 1.893 1.893 1.891 1.896 1.894 1.888   1.891 1.896 1.894   1.889 1.892  
HSEh1PBE 1.667 1.916 1.910 1.896 1.893 1.890 1.890 1.896 1.894 1.888   1.891 1.896 1.894   1.888 1.892  
TPSSh   1.926 1.920 1.903 1.899 1.896 1.896 1.901         1.903 1.899   1.895 1.898  
Moller Plesset perturbation MP2 1.657 1.942 1.931 1.929 1.918 1.908 1.908 1.913 1.907     1.906 1.914 1.914 1.916 1.920 1.919 1.918
MP2=FULL 1.655 1.943 1.931 1.931 1.917 1.906 1.906 1.907 1.900 1.899   1.894 1.913 1.907 1.767 1.898 1.876 1.567
MP3         1.923   1.910                      
MP3=FULL         1.920   1.909                      
MP4   1.958     1.929     1.920 1.906     1.909 1.918 1.919   1.925 1.924  
MP4=FULL   1.959     1.927       1.899       1.915 1.910   1.901 1.877  
B2PLYP         1.893                          
Configuration interaction CID   1.962 1.947 1.947 1.931     1.921                    
CISD   1.971 1.955 1.955 1.938     1.928                    
Quadratic configuration interaction QCISD   1.971 1.955 1.955 1.938 1.921 1.921 1.928 1.913 1.912   1.917 1.924 1.923   1.929 1.927  
QCISD(T)         1.939 1.922 1.921 1.929       1.917 1.924 1.923   1.929 1.927  
Coupled Cluster CCD   1.961 1.947 1.947 1.931 1.915 1.915 1.921 1.908 1.908   1.910 1.919 1.920   1.926 1.925  
CCSD         1.939 1.922 1.921 1.929       1.917 1.924 1.923 1.926 1.929 1.927 1.926
CCSD=FULL         1.937             1.907 1.922 1.916 1.762 1.906 1.882 1.568
CCSD(T)   1.971     1.938 1.922 1.921 1.929 1.913   1.921 1.917 1.924 1.923 1.926 1.929 1.927 1.926
CCSD(T)=FULL   1.971 1.956 1.956   1.919 1.919 1.923       1.907 1.922 1.916 1.760 1.905 1.880 1.565

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 1.958 1.942        
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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