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

Geometry Comparison

GaF (Gallium monofluoride)


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

Experimental bond length is 1.774  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.783
PM6 1.772
composite G2 1.762
G3 1.758
G3B3 1.785
G4 1.782
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.444 1.703 1.748 1.790 1.762 1.762 1.781 1.776 1.776 1.756 1.777 1.781 1.765 1.761 1.779 1.767 1.762
density functional LSDA 1.417 1.748 1.748 1.789 1.771 1.771 1.798 1.779 1.779 1.760 1.785 1.782 1.771   1.794 1.775  
SVWN   1.683     1.771 1.771 1.798 1.779 1.779 1.760   1.782 1.771   1.794 1.775  
BLYP 1.437 1.713 1.782 1.827 1.812 1.812 1.846 1.824 1.824 1.799 1.834 1.821 1.818        
B1B95 1.435 1.759 1.759 1.802 1.782 1.782 1.807 1.793 1.793 1.772 1.797 1.794 1.785   1.804 1.788  
B3LYP 1.428 1.704 1.766 1.809 1.791 1.791 1.821 1.803 1.803 1.781 1.811 1.802 1.797 1.796 1.818 1.803 1.798
B3LYPultrafine         1.790             1.802 1.796   1.817 1.802  
B3PW91 1.433 1.705 1.764 1.806 1.787 1.787 1.812 1.798 1.798 1.776 1.802 1.799 1.790        
mPW1PW91 1.432 1.703 1.760 1.802 1.782 1.782 1.807 1.792 1.792 1.772 1.797 1.795 1.785   1.804 1.788  
M06-2X 1.427 1.703 1.755 1.799 1.776 1.776 1.800 1.790 1.790 1.770 1.795 1.791 1.784   1.798 1.788  
PBEPBE 1.439 1.711 1.777 1.821 1.803 1.803 1.834 1.814 1.814 1.790 1.821 1.814 1.806   1.831 1.813  
PBEPBEultrafine         1.803             1.813 1.806   1.830 1.813  
PBE1PBE 1.430 1.760 1.760 1.802 1.782 1.782 1.807 1.792 1.792 1.772 1.797 1.795 1.784   1.804 1.788  
HSEh1PBE 1.430 1.702 1.760 1.802 1.783 1.783 1.809 1.793 1.793 1.773 1.798 1.795 1.785   1.805 1.789  
Moller Plesset perturbation MP2 1.439 1.713 1.758 1.813 1.793 1.793 1.825 1.800 1.800 1.788 1.791 1.792 1.776 1.770 1.802 1.783 1.770
MP2=FULL 1.438 1.711 1.760 1.803 1.773 1.773 1.802 1.784 1.784 1.768 1.791 1.792 1.770 1.760 1.800 1.779 1.755
MP3         1.784   1.811                    
MP4   1.720     1.800       1.806   1.796 1.799 1.779   1.810 1.789  
MP4=FULL   1.718     1.780       1.790     1.799 1.774   1.807 1.785  
Configuration interaction CID   1.710 1.754 1.809 1.784     1.791                  
CISD   1.712 1.757 1.811 1.787     1.793                  
Quadratic configuration interaction QCISD   1.716 1.763 1.818 1.794 1.794 1.823 1.801 1.801 1.787 1.790 1.796 1.775   1.801 1.780  
QCISD(T)         1.795           1.792 1.797 1.777   1.802 1.784  
Coupled Cluster CCD   1.711 1.756 1.812 1.787 1.787 1.816 1.795 1.795 1.782 1.786 1.790 1.771   1.795 1.776  
CCSD         1.790           1.787 1.793 1.773 1.765 1.797 1.778 1.764
CCSD=FULL         1.772           1.788 1.793 1.768 1.757 1.796 1.775 1.753
CCSD(T)         1.794           1.791 1.796 1.776 1.770 1.801 1.783 1.769
CCSD(T)=FULL         1.775           1.792 1.796 1.772 1.761 1.799 1.780 1.757

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 1.798   1.799   1.754 1.829
density functional B3LYP 1.820   1.822   1.772 1.835
Moller Plesset perturbation MP2 1.813   1.814   1.787 1.852
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.