return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

MgOH (magnesium hydroxide)


distance is atom 1 (O) to atom 2 (Mg)

Experimental bond length is 1.767  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 2.343
PM3 1.773
PM6 1.726
composite G2 1.769
G3 1.769
G3B3 1.820
G3MP2 1.769
G4 1.769
CBS-Q 1.765

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 1.778 1.727 1.725 1.757 1.809 1.762 1.782 1.766 1.768 1.758 1.759 1.775 1.766 1.760 1.758   1.762 1.760 1.764
ROHF   1.727 1.725   1.768 1.762 1.782 1.766                      
density functional LSDA 1.799 1.732 1.724 1.755 1.806 1.803 1.809 1.796 1.800 1.780     1.799 1.789   1.795      
BLYP 1.833 1.758 1.751 1.781 1.786 1.841 1.854 1.840 1.845 1.823           1.839      
B1B95 1.808   1.732 1.764 1.805 1.803 1.809 1.791 1.791 1.784     1.793 1.787   dnf      
B3LYP 1.815 1.742 1.734 1.766 1.820 1.814 1.823 1.808 1.811 1.786 1.774 1.806 1.807   1.791   1.798 1.776  
B3LYPultrafine         1.820                       1.779    
B3PW91 1.809 dnf 1.735 1.767 1.814 1.809 1.816 1.800 1.803             1.807      
mPW1PW91 1.805 1.739 1.732 1.763 1.810 1.804 1.811 1.794 1.796 1.786           1.803      
M06-2X     1.731   1.816           1.796                
PBEPBE 1.825 1.755     1.840 1.837 1.847 1.835 1.841 1.821 1.818   1.836 1.828          
PBEPBEultrafine         1.840                            
PBE1PBE         1.811                            
HSEh1PBE         1.811   1.812             1.795          
TPSSh         1.777   1.792     1.771       1.775          
wB97X-D     1.741   1.774   1.787   1.776     1.779 1.787 1.773     1.775    
B97D3   1.765     1.799   1.799   1.801   1.785 1.862   1.797     1.832   1.861
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 1.786 1.741 1.736 1.773 1.779 1.801 1.845 1.778 1.798 1.780   1.796 1.782 1.800     1.789    
MP2=FULL 1.669 1.741     1.805 1.779 1.804 1.782 1.794             1.807      
MP3         1.796   1.774                        
MP3=FULL         1.775   1.794                        
MP4         1.814     1.795           1.805          
B2PLYP         1.814   1.818             1.775          
B2PLYP=FULL   1.744     1.773   1.791                        
B2PLYP=FULLultrafine         1.783               1.800 1.798     1.778    
Configuration interaction CID         1.794     1.771                      
CISD         1.799 1.774                          
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   1.743     1.809   1.805 1.786         1.778 1.791          
QCISD(T)         1.814     1.793                      
Coupled Cluster CCD         1.799     1.775         1.775            
CCSD         1.806     1.781                      
CCSD(T)         1.813 1.804   1.791           1.799          
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 1.809 1.784 1.763 1.768 1.761 1.767     1.764
density functional B1B95 1.807 1.804              
B3LYP 1.811 1.822 1.777 1.807 1.764 1.772     1.774
PBEPBE                 1.781
Moller Plesset perturbation MP2 1.822 1.799 1.781 1.782 1.773 1.784     1.779
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.