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Geometry Comparison

ScH (Scandium monohydride)


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

Experimental bond length is 1.775  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.221
composite G2 1.778
CBS-Q 1.775

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 daug-cc-pVTZ
hartree fock HF 1.866 1.754 1.754 1.789 1.780 1.767 1.778 1.730 1.732 1.769   1.774 1.773 1.777 1.777 1.770 1.777 1.777 1.777
density functional LSDA 1.867 1.725 1.725 1.749 1.747 1.733 1.738 1.731 1.730 1.734   1.741 1.743 1.742   1.741 1.741    
BLYP 1.883 1.743 1.743 1.767 1.764 1.751 1.758 1.750 1.748 1.752   1.760 1.764 1.762          
B1B95 1.872   1.732 1.755 1.751 1.751 1.745 1.729 1.729 1.739   1.747 1.748 1.748   1.746 1.748    
B3LYP 1.875 1.731 1.731 1.757 1.753 1.740 1.747 1.734 1.734 1.741   1.749 1.752 1.751 1.752 1.749 1.751 1.751  
B3LYPultrafine   1.731     1.753 1.740 1.748 1.734       1.749 1.751 1.751   1.749 1.751    
B3PW91 1.874 1.731 1.731 1.757 1.753 1.740 1.746 1.731 1.731 1.741   1.748 1.749 1.750          
mPW1PW91 1.872 1.728 1.728 1.755 1.750 1.736 1.744 1.727 1.727 1.739   1.746 1.747 1.747   1.744 1.747    
M06-2X 1.867 1.719 1.719 1.742 1.737 1.725 1.732 1.715 1.715 1.726 1.736 1.738 1.736 1.737   1.734 1.736    
PBEPBE 1.881 1.739 1.739 1.764 1.762 1.748 1.755 1.744 1.742 1.749   1.757 1.759 1.758   1.757 1.758    
PBEPBEultrafine   1.739     1.761 1.747 1.754 1.744       1.756 1.759 1.758   1.756 1.758    
PBE1PBE 1.872   1.729 1.756 1.751 1.751 1.745 1.728 1.727 1.740   1.746 1.748 1.748   1.745 1.748    
HSEh1PBE 1.872 1.730 1.730 1.757 1.752 1.738 1.747 1.730 1.729 1.741   1.748 1.749 1.749   1.746 1.749    
TPSSh   1.739 1.739 1.763 1.760 1.747 1.754 1.739   1.748   1.755 1.757 1.758   1.755 1.758    
wB97X-D     1.732   1.756   1.750   1.726     1.752 1.750 1.754     1.754    
B97D3   1.741     1.764   1.760   1.747   1.764 1.760   1.764     1.762   1.762
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-pVTZ
Moller Plesset perturbation MP2 1.878 1.749 1.749 1.787 1.772 1.748 1.759 1.720 1.728 1.751   1.761 1.766 1.769 1.769 1.764 1.771 1.770  
MP2=FULL 1.880 1.759 1.759 1.797 1.767 1.732 1.740 1.714 1.710 1.732   1.748 1.753 1.736 1.721 1.712 1.716 1.718  
MP3         1.778   1.760         1.764 1.769 1.775          
MP3=FULL         1.775   1.746         1.755 1.759 1.746          
MP4   1.758     1.785       1.736     1.770 1.775 1.781   1.777 1.783    
MP4=FULL   1.770     1.782       1.721       1.764 1.753   1.723 1.733    
B2PLYP 1.874 1.737 1.737 1.766 1.759 1.742 1.750 1.731 1.731 1.745   1.752 1.756 1.756   1.754 1.757    
B2PLYP=FULL 1.874 1.739 1.739 1.768 1.758 1.737 1.745 1.728 1.726 1.740   1.747 1.751 1.747   1.736 1.741    
B2PLYP=FULLultrafine         1.757               1.751 1.747     1.741    
Configuration interaction CID   1.764 1.764 1.803 1.790     1.743                      
CISD   1.773 1.773 1.810 1.797     1.753                      
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-pVTZ
Quadratic configuration interaction QCISD   1.777 1.777 1.814 1.802 1.769 1.778 1.757 1.749 1.771   1.780 1.787 1.791   1.788 1.793    
QCISD(T)         1.804             1.782 1.789 1.792   1.791 1.795    
QCISD(T)=FULL         1.800   1.765           1.775 1.764 1.754 1.733 1.744 1.751  
QCISD(TQ)         1.804   1.780           1.790 1.793 1.793 1.792 1.796 1.795  
QCISD(TQ)=FULL         1.801   1.766           1.776 1.764 1.754 1.734 1.744 dnf  
Coupled Cluster CCD   1.766 1.766 1.806 1.793 1.762 1.773 1.744 1.740 1.764   1.776 1.782 1.787   1.783 1.789    
CCSD         1.801             1.780 1.787 1.790 1.790 1.788 dnf 1.791  
CCSD=FULL         1.791             1.764 1.769 1.758 1.747 1.730 1.738 1.744  
CCSD(T)         1.804             1.782 1.789 1.792 1.793 1.791 1.795 1.794  
CCSD(T)=FULL         1.800             1.768 1.775 1.764 1.754 1.733 1.744 1.751  
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-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 1.795   1.791   1.729 1.782     1.776
density functional B3LYP 1.760   1.759   1.720 1.745     1.751
PBEPBE                 1.759
Moller Plesset perturbation MP2 1.791   1.787   1.734 1.772     1.768
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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