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

Geometry Comparison

GeF (Germanium monofluoride)


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

Experimental bond length is 1.745  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.744
composite G2 1.740
G3B3 1.764
G4 1.751
CBS-Q 1.755

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.640 1.702 1.733 1.774 1.740 1.740 1.751 1.748 1.748 1.716 1.744 1.760 1.731 1.727 1.755 1.733 1.728
ROHF   1.702 1.733 1.774 1.740 1.740 1.751 1.748 1.748   1.744 1.760 1.731 1.727 1.755 1.733 1.728
density functional LSDA dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf  
SVWN   dnf     dnf dnf dnf dnf dnf dnf   dnf dnf   dnf dnf  
BLYP 1.600 1.731 1.770 1.817 1.790 1.790 1.810 1.802 1.802 1.760 1.806 1.803 1.790        
B1B95 1.609 1.746 1.746 1.790 1.762 1.762 1.776 1.770 1.770 1.733 1.770 1.775 1.755   1.782 1.759  
B3LYP 1.599 1.716 1.752 1.797 1.769 1.769 1.787 1.779 1.779 1.741 1.781 1.782 1.767 1.765 1.794 1.772 1.767
B3LYPultrafine         1.769                     1.767  
B3PW91 1.608 1.716 1.751 1.793 1.765 1.765 1.779 1.774 1.774 1.736 1.772 1.778 1.759        
mPW1PW91 1.609 1.712 1.746 1.789 1.761 1.761 1.775 1.769 1.769 1.732 1.767 1.774 1.754   1.780 1.757  
M06-2X 1.619 1.711 1.742 1.785 1.755 1.755 1.769 1.766 1.766 1.732 1.765 1.771 1.753   1.774 1.756  
PBEPBE 1.604 1.728 1.765 1.810 1.782 1.782 1.799 1.792 1.792 1.752 1.793 1.795 1.778   1.806 1.783  
PBE1PBE 1.606 1.746 1.746 1.789 1.760 1.760 1.775 1.768 1.768 1.732 1.767 1.774 1.753   1.780 1.757  
HSEh1PBE 1.604 1.712 1.747 1.789 1.761 1.761 1.776 1.769 1.769 1.733 1.769 1.775 1.755   1.782 1.759  
TPSSh         1.770   1.782           1.760        
Moller Plesset perturbation MP2 1.651 1.717 1.746 1.815 1.786 1.786 1.807 1.797 1.797 1.780 1.766 1.774 1.747   1.784 1.755  
MP2=FULL 1.649 1.716 1.746 1.792 1.758 1.758 1.778 1.764 1.764 1.721 1.767 1.773 1.743   1.783 1.747  
ROMP2 1.650 1.746 1.746 1.815 1.786 1.786 1.807 1.797 1.797 1.780 1.766 1.774 1.746   1.784    
MP3         1.778   1.789                    
MP3=FULL         1.753   1.767                    
MP4   1.725     1.793       1.806       1.752        
Configuration interaction CID   1.712 1.742 1.808 1.776     1.788                  
CISD   1.716 1.745 1.811 1.779     1.790                  
Quadratic configuration interaction QCISD   1.721 1.752 1.819 1.788 1.788 1.806 1.800 1.800 1.782 1.766 1.779 1.745   1.783 1.751  
QCISD(T)         1.789           1.769 1.780 1.748   1.786 1.755  
Coupled Cluster CCD   1.714 1.743 1.811 1.781 1.781 1.799 1.793 1.793 1.777 1.759 1.771 1.740   1.776 1.745  
CCSD         1.784             1.775 1.742        
CCSD(T)         1.788           1.767 1.779 1.747 1.742 1.785 1.754 1.740
CCSD(T)=FULL         1.761           1.768 1.778 1.744 1.734 1.783 1.747 1.728

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 1.808   1.810   1.784 1.825
density functional B3LYP 1.819   1.821   1.806 1.839
Moller Plesset perturbation MP2 1.838   1.839   1.819 1.855
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.