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

Geometry Comparison

MgF (Magnesium monofluoride)


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

Experimental bond length is 1.750  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 1.754
PM6 1.834
composite G2 1.736
G3 1.736
G3B3 1.752
G4 1.749
CBS-Q 1.751

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 1.682 1.729 1.712 1.768 1.736 1.736 1.760 1.763 1.763 1.737 1.744 1.771 1.755 1.748 1.742   1.748 1.743
ROHF   1.729 1.712   1.736 1.736 1.760 1.763 1.763                  
density functional LSDA 1.694 1.744 1.715 1.778 1.741 1.741 1.774 1.770 1.770 1.741     1.759 1.757   1.764    
SVWN   1.744     1.741   1.774                      
BLYP 1.718 1.770 1.737 1.805 1.768 1.768 1.806 1.798 1.798 1.769           1.797    
B1B95 1.702 1.748 1.722 1.785 1.748 1.751 1.782 1.779 1.779 1.752     1.767 1.765   dnf    
B3LYP 1.705 1.751 1.724 1.787 1.752 1.752 1.787 1.782   1.753 1.770 1.794 1.769   1.766   1.774 1.768
B3LYPultrafine         1.752                       1.761  
B3PW91   1.752 1.727 1.788 1.752 1.752 1.784 1.782   1.754           1.776    
mPW1PW91   1.747   1.783 1.749 1.749 1.780 1.778 1.778 1.750           1.772    
M06-2X         1.744                          
PBEPBE   1.768     1.765 1.765 1.801 1.795 1.795 1.766 1.783   1.783 1.783        
PBEPBEultrafine         1.765                          
PBE1PBE         1.749                          
HSEh1PBE         1.749                          
TPSSh         1.751   1.770             1.761        
Moller Plesset perturbation MP2   1.746 1.725 1.790 1.758 1.758 1.796 1.782 1.782 1.763   1.799 1.775   1.771 1.789 1.782 1.775
MP2=FULL   1.747     1.756 1.756 1.793 1.782             1.761 1.785    
MP3         1.751   1.747                      
MP3=FULL         1.746   1.766                      
MP4         1.761     1.784           1.773        
B2PLYP         1.752                 1.759        
Configuration interaction CID         1.751     1.774                    
CISD         1.752                          
Quadratic configuration interaction QCISD   1.748     1.757   1.792 1.780 1.780       1.774 1.767        
QCISD(T)         1.757     1.782                    
Coupled Cluster CCD         1.753     1.776         1.769          
CCSD         1.754     1.779                    
CCSD(T)         1.757 1.757   1.781     1.771              

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 1.839 1.791 1.783 1.748 1.769 1.788
density functional B1B95 1.840 1.795        
B3LYP 1.843 1.800 1.808 1.771 1.776 1.806
Moller Plesset perturbation MP2 1.859 1.818 1.814 1.778 1.788 1.815
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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